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

C30H23BrN2O4 — CID 94479075

IUPAC[2-methoxy-4-[(8S)-9-oxo-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-8-yl]phenyl] 4-bromobenzoate
SMILESCOc1cc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C30H23BrN2O4/c1-36-26-16-18(9-14-25(26)37-30(35)17-7-10-19(31)11-8-17)29-28-21(4-2-6-24(28)34)27-20-5-3-15-32-22(20)12-13-23(27)33-29/h3,5,7-16,29,33H,2,4,6H2,1H3/t29-/m0/s1
InChIKeyKMTDCBMCAVUUBU-LJAQVGFWSA-N
MW555.43 g/mol
LogP6.90
Rot. Bonds4

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

[2-methoxy-4-[(8S)-9-oxo-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-8-yl]phenyl] 4-bromobenzoate (PubChem CID 94479075) has the molecular formula C30H23BrN2O4 and a molecular weight of 555.43 g/mol. Its IUPAC name is [2-methoxy-4-[(8S)-9-oxo-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-8-yl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(8S)-9-oxo-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-8-yl]phenyl] 4-bromobenzoate
PubChem CID94479075
Molecular FormulaC30H23BrN2O4
Molecular Weight555.43 g/mol
Exact Mass554.08
IUPAC Name[2-methoxy-4-[(8S)-9-oxo-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-8-yl]phenyl] 4-bromobenzoate
SMILESCOc1cc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C30H23BrN2O4/c1-36-26-16-18(9-14-25(26)37-30(35)17-7-10-19(31)11-8-17)29-28-21(4-2-6-24(28)34)27-20-5-3-15-32-22(20)12-13-23(27)33-29/h3,5,7-16,29,33H,2,4,6H2,1H3/t29-/m0/s1
InChIKeyKMTDCBMCAVUUBU-LJAQVGFWSA-N
XLogP6.90
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.43
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(8R)-8-(4-hydroxy-3-methoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 1076286
(8S)-8-(5-bromo-2-methoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 41249008
(8R)-8-(4-methoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 1142176
(8R)-8-(3-ethoxy-4-hydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 2052566
[2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] acetate
CID 3580186
(8R)-8-(2,4-dimethoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 1129925
8-(4-hydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 2833824
(8S)-8-(4-hydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 704867
[2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] pentanoate
CID 2945423
(8R,11R)-8-(5-bromo-2-methoxyphenyl)-11-phenyl-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 41222093
[4-(11,11-dimethyl-9-oxo-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-8-yl)-2-methoxyphenyl] octanoate
CID 4008965
N-benzyl-2-[2-methoxy-4-[(5S)-4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl]phenoxy]acetamide
CID 51389854

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(8S)-9-oxo-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-8-yl]phenyl] 4-bromobenzoate?
The IUPAC name of [2-methoxy-4-[(8S)-9-oxo-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-8-yl]phenyl] 4-bromobenzoate (CID 94479075) is [2-methoxy-4-[(8S)-9-oxo-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-8-yl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [2-methoxy-4-[(8S)-9-oxo-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-8-yl]phenyl] 4-bromobenzoate?
The canonical SMILES for [2-methoxy-4-[(8S)-9-oxo-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-8-yl]phenyl] 4-bromobenzoate is COc1cc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)ccc1OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-methoxy-4-[(8S)-9-oxo-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-8-yl]phenyl] 4-bromobenzoate?
The InChIKey is KMTDCBMCAVUUBU-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H23BrN2O4/c1-36-26-16-18(9-14-25(26)37-30(35)17-7-10-19(31)11-8-17)29-28-21(4-2-6-24(28)34)27-20-5-3-15-32-22(20)12-13-23(27)33-29/h3,5,7-16,29,33H,2,4,6H2,1H3/t29-/m0/s1.
What are the key properties of [2-methoxy-4-[(8S)-9-oxo-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-8-yl]phenyl] 4-bromobenzoate?
[2-methoxy-4-[(8S)-9-oxo-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-8-yl]phenyl] 4-bromobenzoate has a molecular weight of 555.43 g/mol, XLogP of 6.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(8S)-9-oxo-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-8-yl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 94479075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).