methyl 3-[18-(3-methoxy-3-oxopropyl)-8,13-bis[1-(4-methoxyphenyl)ethenyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate

C50H50N4O6 — CID 11411895

IUPACmethyl 3-[18-(3-methoxy-3-oxopropyl)-8,13-bis[1-(4-methoxyphenyl)ethenyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
SMILESC=C(c1ccc(OC)cc1)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C(=C)c1ccc(OC)cc1
InChIInChI=1S/C50H50N4O6/c1-27(33-11-15-35(57-7)16-12-33)49-31(5)41-23-39-29(3)37(19-21-47(55)59-9)43(51-39)26-44-38(20-22-48(56)60-10)30(4)40(52-44)24-45-50(32(6)42(54-45)25-46(49)53-41)28(2)34-13-17-36(58-8)18-14-34/h11-18,23-26,53-54H,1-2,19-22H2,3-10H3/b39-23-,40-24-,41-23-,42-25-,43-26-,44-26-,45-24-,46-25-
InChIKeyBGZTZKRUAZKZNT-RZELICSGSA-N
MW802.97 g/mol
LogP10.84
Rot. Bonds12

About methyl 3-[18-(3-methoxy-3-oxopropyl)-8,13-bis[1-(4-methoxyphenyl)ethenyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate

methyl 3-[18-(3-methoxy-3-oxopropyl)-8,13-bis[1-(4-methoxyphenyl)ethenyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate (PubChem CID 11411895) has the molecular formula C50H50N4O6 and a molecular weight of 802.97 g/mol. Its IUPAC name is methyl 3-[18-(3-methoxy-3-oxopropyl)-8,13-bis[1-(4-methoxyphenyl)ethenyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[18-(3-methoxy-3-oxopropyl)-8,13-bis[1-(4-methoxyphenyl)ethenyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
PubChem CID11411895
Molecular FormulaC50H50N4O6
Molecular Weight802.97 g/mol
Exact Mass802.37
IUPAC Namemethyl 3-[18-(3-methoxy-3-oxopropyl)-8,13-bis[1-(4-methoxyphenyl)ethenyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
SMILESC=C(c1ccc(OC)cc1)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C(=C)c1ccc(OC)cc1
InChIInChI=1S/C50H50N4O6/c1-27(33-11-15-35(57-7)16-12-33)49-31(5)41-23-39-29(3)37(19-21-47(55)59-9)43(51-39)26-44-38(20-22-48(56)60-10)30(4)40(52-44)24-45-50(32(6)42(54-45)25-46(49)53-41)28(2)34-13-17-36(58-8)18-14-34/h11-18,23-26,53-54H,1-2,19-22H2,3-10H3/b39-23-,40-24-,41-23-,42-25-,43-26-,44-26-,45-24-,46-25-
InChIKeyBGZTZKRUAZKZNT-RZELICSGSA-N
XLogP10.84
TPSA128.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.97
LogP ≤ 510.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[18-(3-methoxy-3-oxopropyl)-8,13-bis[1-(4-methoxyphenyl)ethenyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate with MolForge

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Related Compounds

methyl 3-[13,17-diethyl-8-(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate
CID 11801640
methyl 3-[8,13,20-tribenzoyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 10919972
methyl 3-[8-(1-hydroxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-13-(1,2,2-trifluoroethenyl)-22,23-dihydroporphyrin-2-yl]propanoate
CID 10746938
methyl 3-[8-(2,2-difluoroethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-13-(1,2,2-trifluoroethenyl)-22,23-dihydroporphyrin-2-yl]propanoate
CID 15432413
methyl 3-[7,12-diethyl-3-(3-methoxy-3-oxopropyl)-8,13,17,18-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 164679333
3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-disulfo-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 10372439
2-[8-(carboxymethyl)-3,7,12,17-tetrakis(3-methoxy-3-oxopropyl)-13,18-dimethyl-21,22-dihydroporphyrin-2-yl]acetic acid
CID 101074035
methyl 3-[7-(2-chloroethyl)-17-ethyl-13-(3-methoxy-3-oxopropyl)-3,8,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate
CID 46222717
methyl 3-[17-cyano-8,12-bis(3-methoxy-3-oxopropyl)-3,7,13-trimethyl-21,24-dihydroporphyrin-2-yl]propanoate
CID 23258165
methyl 3-[8,13-bis(1-cyclohexyloxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 22213623
methyl 3-[7,12,20-tribenzoyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoate
CID 135404896
methyl 3-[22-(3-methoxy-3-oxopropyl)-5,23-dimethyl-37,38,39,40-tetrazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.010,15.027,36.028,33]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24(38),25,27(36),28,30,32,34-nonadecaen-4-yl]propanoate
CID 135440245

Frequently Asked Questions

What is the IUPAC name of methyl 3-[18-(3-methoxy-3-oxopropyl)-8,13-bis[1-(4-methoxyphenyl)ethenyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate?
The IUPAC name of methyl 3-[18-(3-methoxy-3-oxopropyl)-8,13-bis[1-(4-methoxyphenyl)ethenyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate (CID 11411895) is methyl 3-[18-(3-methoxy-3-oxopropyl)-8,13-bis[1-(4-methoxyphenyl)ethenyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[18-(3-methoxy-3-oxopropyl)-8,13-bis[1-(4-methoxyphenyl)ethenyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate?
The canonical SMILES for methyl 3-[18-(3-methoxy-3-oxopropyl)-8,13-bis[1-(4-methoxyphenyl)ethenyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate is C=C(c1ccc(OC)cc1)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C(=C)c1ccc(OC)cc1.
What is the InChIKey of methyl 3-[18-(3-methoxy-3-oxopropyl)-8,13-bis[1-(4-methoxyphenyl)ethenyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate?
The InChIKey is BGZTZKRUAZKZNT-RZELICSGSA-N. The full InChI is InChI=1S/C50H50N4O6/c1-27(33-11-15-35(57-7)16-12-33)49-31(5)41-23-39-29(3)37(19-21-47(55)59-9)43(51-39)26-44-38(20-22-48(56)60-10)30(4)40(52-44)24-45-50(32(6)42(54-45)25-46(49)53-41)28(2)34-13-17-36(58-8)18-14-34/h11-18,23-26,53-54H,1-2,19-22H2,3-10H3/b39-23-,40-24-,41-23-,42-25-,43-26-,44-26-,45-24-,46-25-.
What are the key properties of methyl 3-[18-(3-methoxy-3-oxopropyl)-8,13-bis[1-(4-methoxyphenyl)ethenyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate?
methyl 3-[18-(3-methoxy-3-oxopropyl)-8,13-bis[1-(4-methoxyphenyl)ethenyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate has a molecular weight of 802.97 g/mol, XLogP of 10.84, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[18-(3-methoxy-3-oxopropyl)-8,13-bis[1-(4-methoxyphenyl)ethenyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 11411895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).