[2-ethoxy-4-[(9R,12R)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[a]acridin-12-yl]phenyl] propanoate

C34H31NO4 — CID 26314725

IUPAC[2-ethoxy-4-[(9R,12R)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[a]acridin-12-yl]phenyl] propanoate
SMILESCCOc1cc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccc4ccccc4c32)ccc1OC(=O)CC
InChIInChI=1S/C34H31NO4/c1-3-31(37)39-29-17-15-23(20-30(29)38-4-2)32-33-25-13-9-8-12-22(25)14-16-26(33)35-27-18-24(19-28(36)34(27)32)21-10-6-5-7-11-21/h5-17,20,24,32,35H,3-4,18-19H2,1-2H3/t24-,32-/m1/s1
InChIKeyUDAHHXGCBCCPQD-GPNASLBKSA-N
MW517.63 g/mol
LogP7.51
Rot. Bonds6

About [2-ethoxy-4-[(9R,12R)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[a]acridin-12-yl]phenyl] propanoate

[2-ethoxy-4-[(9R,12R)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[a]acridin-12-yl]phenyl] propanoate (PubChem CID 26314725) has the molecular formula C34H31NO4 and a molecular weight of 517.63 g/mol. Its IUPAC name is [2-ethoxy-4-[(9R,12R)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[a]acridin-12-yl]phenyl] propanoate.

Molecular Properties

Compound Name[2-ethoxy-4-[(9R,12R)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[a]acridin-12-yl]phenyl] propanoate
PubChem CID26314725
Molecular FormulaC34H31NO4
Molecular Weight517.63 g/mol
Exact Mass517.23
IUPAC Name[2-ethoxy-4-[(9R,12R)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[a]acridin-12-yl]phenyl] propanoate
SMILESCCOc1cc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccc4ccccc4c32)ccc1OC(=O)CC
InChIInChI=1S/C34H31NO4/c1-3-31(37)39-29-17-15-23(20-30(29)38-4-2)32-33-25-13-9-8-12-22(25)14-16-26(33)35-27-18-24(19-28(36)34(27)32)21-10-6-5-7-11-21/h5-17,20,24,32,35H,3-4,18-19H2,1-2H3/t24-,32-/m1/s1
InChIKeyUDAHHXGCBCCPQD-GPNASLBKSA-N
XLogP7.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-ethoxy-4-[(9R,12R)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[a]acridin-12-yl]phenyl] propanoate 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

methyl (8S,12R)-12-(3-ethoxy-4-propanoyloxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate
CID 26314729
methyl 12-(3-ethoxy-4-propanoyloxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate
CID 5300268
[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
[2-ethoxy-4-(7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate
CID 3828725
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 (4R,7R)-4-(3,4-diethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51561321
(12S)-12-(3-ethoxy-4-hydroxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one
CID 7419120
(9R,12R)-12-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one
CID 7084292
12-(1,3-benzodioxol-5-yl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one
CID 2879074
[2-ethoxy-4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
CID 17065092
2-phenoxyethyl 4-(4-acetyloxy-3-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863580
6-(3,4-diethoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062488

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(9R,12R)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[a]acridin-12-yl]phenyl] propanoate?
The IUPAC name of [2-ethoxy-4-[(9R,12R)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[a]acridin-12-yl]phenyl] propanoate (CID 26314725) is [2-ethoxy-4-[(9R,12R)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[a]acridin-12-yl]phenyl] propanoate.
What is the SMILES notation for [2-ethoxy-4-[(9R,12R)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[a]acridin-12-yl]phenyl] propanoate?
The canonical SMILES for [2-ethoxy-4-[(9R,12R)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[a]acridin-12-yl]phenyl] propanoate is CCOc1cc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccc4ccccc4c32)ccc1OC(=O)CC.
What is the InChIKey of [2-ethoxy-4-[(9R,12R)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[a]acridin-12-yl]phenyl] propanoate?
The InChIKey is UDAHHXGCBCCPQD-GPNASLBKSA-N. The full InChI is InChI=1S/C34H31NO4/c1-3-31(37)39-29-17-15-23(20-30(29)38-4-2)32-33-25-13-9-8-12-22(25)14-16-26(33)35-27-18-24(19-28(36)34(27)32)21-10-6-5-7-11-21/h5-17,20,24,32,35H,3-4,18-19H2,1-2H3/t24-,32-/m1/s1.
What are the key properties of [2-ethoxy-4-[(9R,12R)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[a]acridin-12-yl]phenyl] propanoate?
[2-ethoxy-4-[(9R,12R)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[a]acridin-12-yl]phenyl] propanoate has a molecular weight of 517.63 g/mol, XLogP of 7.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(9R,12R)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[a]acridin-12-yl]phenyl] propanoate is sourced from PubChem (CID 26314725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).