methyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate

C33H31NO5 — CID 18316928

IUPACmethyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate
SMILESCOC(=O)c1c(N2CCOCC2)c2c(c3cc(C)ccc13)OC(c1ccccc1)(c1ccc(OC)cc1)C=C2
InChIInChI=1S/C33H31NO5/c1-22-9-14-26-28(21-22)31-27(30(29(26)32(35)37-3)34-17-19-38-20-18-34)15-16-33(39-31,23-7-5-4-6-8-23)24-10-12-25(36-2)13-11-24/h4-16,21H,17-20H2,1-3H3
InChIKeyYSJKCTUVPAZMCG-UHFFFAOYSA-N
MW521.61 g/mol
LogP6.13
Rot. Bonds5

About methyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate

methyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate (PubChem CID 18316928) has the molecular formula C33H31NO5 and a molecular weight of 521.61 g/mol. Its IUPAC name is methyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate
PubChem CID18316928
Molecular FormulaC33H31NO5
Molecular Weight521.61 g/mol
Exact Mass521.22
IUPAC Namemethyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate
SMILESCOC(=O)c1c(N2CCOCC2)c2c(c3cc(C)ccc13)OC(c1ccccc1)(c1ccc(OC)cc1)C=C2
InChIInChI=1S/C33H31NO5/c1-22-9-14-26-28(21-22)31-27(30(29(26)32(35)37-3)34-17-19-38-20-18-34)15-16-33(39-31,23-7-5-4-6-8-23)24-10-12-25(36-2)13-11-24/h4-16,21H,17-20H2,1-3H3
InChIKeyYSJKCTUVPAZMCG-UHFFFAOYSA-N
XLogP6.13
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 8-methoxy-2-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)benzo[h]chromene-5-carboxylate
CID 142000325
2,2-bis(4-methoxyphenyl)-9-morpholin-4-ylbenzo[h]chromene-5-carboxylic acid
CID 70233183
ethane;methyl 8-[4-(4-methylphenyl)phenyl]-2-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carboxylate
CID 143661435
methyl 2-(4-methoxyphenyl)-6-(2-methylprop-2-enoyloxy)-2-phenylbenzo[h]chromene-5-carboxylate
CID 102424347
4-[3-(4-methoxyphenyl)-3-phenylbenzo[f]chromen-6-yl]morpholine
CID 15868597
methyl 2-(4-methoxyphenyl)-2-(4-methylphenyl)-6-phenyl-10,11-dihydro-[1]benzofuro[5,4-h]chromene-5-carboxylate
CID 118242212
methyl 2-(2-fluorophenyl)-9-methoxy-6-methyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate
CID 22895158
4-[4-[5-(4-methoxyphenyl)-11-methyl-18-phenyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine
CID 170973439
methyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-8-[(4-phenylphenyl)carbamoyl]benzo[h]chromene-5-carboxylate
CID 66995549
methyl 6-ethoxy-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate
CID 67813915
methyl 11-methyl-3,3-diphenylnaphtho[1,2-h]chromene-12-carboxylate
CID 22412475
4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-10-morpholin-4-yl-18-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine
CID 168851819

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate?
The IUPAC name of methyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate (CID 18316928) is methyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate.
What is the SMILES notation for methyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate?
The canonical SMILES for methyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate is COC(=O)c1c(N2CCOCC2)c2c(c3cc(C)ccc13)OC(c1ccccc1)(c1ccc(OC)cc1)C=C2.
What is the InChIKey of methyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate?
The InChIKey is YSJKCTUVPAZMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO5/c1-22-9-14-26-28(21-22)31-27(30(29(26)32(35)37-3)34-17-19-38-20-18-34)15-16-33(39-31,23-7-5-4-6-8-23)24-10-12-25(36-2)13-11-24/h4-16,21H,17-20H2,1-3H3.
What are the key properties of methyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate?
methyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate has a molecular weight of 521.61 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate is sourced from PubChem (CID 18316928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).