[2-methoxy-4-[(9S,12S)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-12-yl]phenyl] acetate

C31H26N2O4 — CID 1267265

IUPAC[2-methoxy-4-[(9S,12S)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-12-yl]phenyl] acetate
SMILESCOc1cc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccc4ncccc4c32)ccc1OC(C)=O
InChIInChI=1S/C31H26N2O4/c1-18(34)37-27-13-10-20(17-28(27)36-2)29-30-22-9-6-14-32-23(22)11-12-24(30)33-25-15-21(16-26(35)31(25)29)19-7-4-3-5-8-19/h3-14,17,21,29,33H,15-16H2,1-2H3/t21-,29-/m0/s1
InChIKeyYTYYKLPUYFPRMV-LGGPFLRQSA-N
MW490.56 g/mol
LogP6.13
Rot. Bonds4

About [2-methoxy-4-[(9S,12S)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-12-yl]phenyl] acetate

[2-methoxy-4-[(9S,12S)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-12-yl]phenyl] acetate (PubChem CID 1267265) has the molecular formula C31H26N2O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is [2-methoxy-4-[(9S,12S)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-12-yl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-4-[(9S,12S)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-12-yl]phenyl] acetate
PubChem CID1267265
Molecular FormulaC31H26N2O4
Molecular Weight490.56 g/mol
Exact Mass490.19
IUPAC Name[2-methoxy-4-[(9S,12S)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-12-yl]phenyl] acetate
SMILESCOc1cc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccc4ncccc4c32)ccc1OC(C)=O
InChIInChI=1S/C31H26N2O4/c1-18(34)37-27-13-10-20(17-28(27)36-2)29-30-22-9-6-14-32-23(22)11-12-24(30)33-25-15-21(16-26(35)31(25)29)19-7-4-3-5-8-19/h3-14,17,21,29,33H,15-16H2,1-2H3/t21-,29-/m0/s1
InChIKeyYTYYKLPUYFPRMV-LGGPFLRQSA-N
XLogP6.13
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-methoxy-4-[(9S,12S)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-12-yl]phenyl] acetate with MolForge

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Related Compounds

(9S,12R)-12-(4-hydroxyphenyl)-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
CID 7304716
[2-methoxy-4-[(6S,9R)-7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
CID 1038625
(12S)-12-(3,4-dimethoxyphenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 1265819
[2-ethoxy-4-[(9R,12R)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[a]acridin-12-yl]phenyl] propanoate
CID 26314725
(9S,12R)-9-(furan-2-yl)-12-(3,4,5-trimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
CID 6558641
[2-methoxy-4-[(6R,9R)-9-(4-methoxyphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
CID 1018986
[4-[9-(4-fluorophenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]-2-methoxyphenyl] acetate
CID 17063756
[2-methoxy-4-[(6R,9S)-9-(4-methoxyphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
CID 1018988
methyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1117678
methyl 4-(4-acetyloxy-3-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3138051
[2-ethoxy-4-(7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate
CID 3828725
2-phenylethyl (4R,7R)-4-(4-acetyloxy-3-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98182835

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(9S,12S)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-12-yl]phenyl] acetate?
The IUPAC name of [2-methoxy-4-[(9S,12S)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-12-yl]phenyl] acetate (CID 1267265) is [2-methoxy-4-[(9S,12S)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-12-yl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-4-[(9S,12S)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-12-yl]phenyl] acetate?
The canonical SMILES for [2-methoxy-4-[(9S,12S)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-12-yl]phenyl] acetate is COc1cc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccc4ncccc4c32)ccc1OC(C)=O.
What is the InChIKey of [2-methoxy-4-[(9S,12S)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-12-yl]phenyl] acetate?
The InChIKey is YTYYKLPUYFPRMV-LGGPFLRQSA-N. The full InChI is InChI=1S/C31H26N2O4/c1-18(34)37-27-13-10-20(17-28(27)36-2)29-30-22-9-6-14-32-23(22)11-12-24(30)33-25-15-21(16-26(35)31(25)29)19-7-4-3-5-8-19/h3-14,17,21,29,33H,15-16H2,1-2H3/t21-,29-/m0/s1.
What are the key properties of [2-methoxy-4-[(9S,12S)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-12-yl]phenyl] acetate?
[2-methoxy-4-[(9S,12S)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-12-yl]phenyl] acetate has a molecular weight of 490.56 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(9S,12S)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-12-yl]phenyl] acetate is sourced from PubChem (CID 1267265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).