7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)-2-piperazin-1-yl-1H-pyrrol-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-one

C49H55N3O7 — CID 163154051

IUPAC7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)-2-piperazin-1-yl-1H-pyrrol-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-one
SMILESCOc1c(O)c(CCc2cccc(-c3cc(C4(C)CCCC4)[nH]c3N3CCNCC3)c2)c2c(c1OCCC(O)C=Cc1ccccc1)C(=O)CC(c1ccc(O)cc1)O2
InChIInChI=1S/C49H55N3O7/c1-49(22-6-7-23-49)42-30-39(48(51-42)52-26-24-50-25-27-52)35-12-8-11-33(29-35)14-20-38-44(56)47(57-2)46(58-28-21-37(54)17-13-32-9-4-3-5-10-32)43-40(55)31-41(59-45(38)43)34-15-18-36(53)19-16-34/h3-5,8-13,15-19,29-30,37,41,50-51,53-54,56H,6-7,14,20-28,31H2,1-2H3
InChIKeyMVLZQLOXSXSKGV-UHFFFAOYSA-N
MW797.99 g/mol
LogP8.68
Rot. Bonds14

About 7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)-2-piperazin-1-yl-1H-pyrrol-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-one

7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)-2-piperazin-1-yl-1H-pyrrol-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-one (PubChem CID 163154051) has the molecular formula C49H55N3O7 and a molecular weight of 797.99 g/mol. Its IUPAC name is 7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)-2-piperazin-1-yl-1H-pyrrol-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)-2-piperazin-1-yl-1H-pyrrol-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-one
PubChem CID163154051
Molecular FormulaC49H55N3O7
Molecular Weight797.99 g/mol
Exact Mass797.40
IUPAC Name7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)-2-piperazin-1-yl-1H-pyrrol-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-one
SMILESCOc1c(O)c(CCc2cccc(-c3cc(C4(C)CCCC4)[nH]c3N3CCNCC3)c2)c2c(c1OCCC(O)C=Cc1ccccc1)C(=O)CC(c1ccc(O)cc1)O2
InChIInChI=1S/C49H55N3O7/c1-49(22-6-7-23-49)42-30-39(48(51-42)52-26-24-50-25-27-52)35-12-8-11-33(29-35)14-20-38-44(56)47(57-2)46(58-28-21-37(54)17-13-32-9-4-3-5-10-32)43-40(55)31-41(59-45(38)43)34-15-18-36(53)19-16-34/h3-5,8-13,15-19,29-30,37,41,50-51,53-54,56H,6-7,14,20-28,31H2,1-2H3
InChIKeyMVLZQLOXSXSKGV-UHFFFAOYSA-N
XLogP8.68
TPSA136.51 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.99
LogP ≤ 58.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)-2-piperazin-1-yl-1H-pyrrol-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-7-hydroxy-2-(4-hydroxyphenyl)-5-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-6-methoxy-2,3-dihydrochromen-4-one
CID 163169151
7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)-2-piperazin-1-yl-1H-pyrrol-3-yl]phenyl]ethyl]chromen-4-one
CID 163171178
2-(4-hydroxyphenyl)-5,7-bis(3-hydroxypropoxy)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)-2-piperazin-1-yl-1H-pyrrol-3-yl]phenyl]ethyl]chromen-4-one
CID 163162639
[8-(4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl)-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium
CID 163133099
2-[29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-(3-hydroxy-5-phenylpent-4-enoxy)-10-methoxy-7-oxo-4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2,8,10,16,18,27(31),29,32,34,36(40),41-undecaen-38-yn-17-yl]guanidine
CID 163170276
[7-hydroxy-2-(4-hydroxyphenyl)-5-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-6-methoxy-8-(pyrrol-1-id-3-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium
CID 163146418
8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-7-(2-phenylethoxy)-2,3-dihydrochromen-4-one
CID 163180128
[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)pyrrol-1-id-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-ylidene]oxidanium
CID 163162262
8-[2-[3-(5-ethyl-2-piperazin-1-yl-1H-pyrrol-3-yl)phenyl]ethyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one
CID 163157879
36-(1,4-dihydroxybutyl)-11-ethyl-33-(hydroxymethyl)-24-(4-hydroxyphenyl)-28-(3-hydroxy-5-phenylpent-4-enoxy)-29-methoxy-23,31-dioxa-5,8,10-triazaheptacyclo[33.2.2.114,18.03,8.09,13.021,30.022,27]tetraconta-1(37),9(13),11,14,16,18(40),21,24,27,29,35,38-dodecaen-26-one
CID 163127460
(2R)-7-hydroxy-8-[(E,3R,5S)-5-hydroxy-1,7-diphenylhept-1-en-3-yl]-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 122206384
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-2,3-dihydrochromen-4-one
CID 163046373

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)-2-piperazin-1-yl-1H-pyrrol-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-one?
The IUPAC name of 7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)-2-piperazin-1-yl-1H-pyrrol-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-one (CID 163154051) is 7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)-2-piperazin-1-yl-1H-pyrrol-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)-2-piperazin-1-yl-1H-pyrrol-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)-2-piperazin-1-yl-1H-pyrrol-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-one is COc1c(O)c(CCc2cccc(-c3cc(C4(C)CCCC4)[nH]c3N3CCNCC3)c2)c2c(c1OCCC(O)C=Cc1ccccc1)C(=O)CC(c1ccc(O)cc1)O2.
What is the InChIKey of 7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)-2-piperazin-1-yl-1H-pyrrol-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-one?
The InChIKey is MVLZQLOXSXSKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55N3O7/c1-49(22-6-7-23-49)42-30-39(48(51-42)52-26-24-50-25-27-52)35-12-8-11-33(29-35)14-20-38-44(56)47(57-2)46(58-28-21-37(54)17-13-32-9-4-3-5-10-32)43-40(55)31-41(59-45(38)43)34-15-18-36(53)19-16-34/h3-5,8-13,15-19,29-30,37,41,50-51,53-54,56H,6-7,14,20-28,31H2,1-2H3.
What are the key properties of 7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)-2-piperazin-1-yl-1H-pyrrol-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-one?
7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)-2-piperazin-1-yl-1H-pyrrol-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-one has a molecular weight of 797.99 g/mol, XLogP of 8.68, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)-2-piperazin-1-yl-1H-pyrrol-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163154051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).