2-[3-[1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(3-ethoxyphenyl)-2,3-dihydrobenzimidazol-5-yl]phenoxy]acetic acid

C43H50N2O4 — CID 142921859

IUPAC2-[3-[1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(3-ethoxyphenyl)-2,3-dihydrobenzimidazol-5-yl]phenoxy]acetic acid
SMILESCCOc1cccc(C2Nc3cc(-c4cccc(OCC(=O)O)c4)ccc3N2CC2(C)CCCC3(C)c4ccc(C(C)C)cc4CCC23)c1
InChIInChI=1S/C43H50N2O4/c1-6-48-34-12-8-11-33(24-34)41-44-37-25-31(30-10-7-13-35(23-30)49-26-40(46)47)15-18-38(37)45(41)27-42(4)20-9-21-43(5)36-17-14-29(28(2)3)22-32(36)16-19-39(42)43/h7-8,10-15,17-18,22-25,28,39,41,44H,6,9,16,19-21,26-27H2,1-5H3,(H,46,47)
InChIKeyUQYYZQTZPOUQRS-UHFFFAOYSA-N
MW658.88 g/mol
LogP9.98
Rot. Bonds10

About 2-[3-[1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(3-ethoxyphenyl)-2,3-dihydrobenzimidazol-5-yl]phenoxy]acetic acid

2-[3-[1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(3-ethoxyphenyl)-2,3-dihydrobenzimidazol-5-yl]phenoxy]acetic acid (PubChem CID 142921859) has the molecular formula C43H50N2O4 and a molecular weight of 658.88 g/mol. Its IUPAC name is 2-[3-[1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(3-ethoxyphenyl)-2,3-dihydrobenzimidazol-5-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(3-ethoxyphenyl)-2,3-dihydrobenzimidazol-5-yl]phenoxy]acetic acid
PubChem CID142921859
Molecular FormulaC43H50N2O4
Molecular Weight658.88 g/mol
Exact Mass658.38
IUPAC Name2-[3-[1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(3-ethoxyphenyl)-2,3-dihydrobenzimidazol-5-yl]phenoxy]acetic acid
SMILESCCOc1cccc(C2Nc3cc(-c4cccc(OCC(=O)O)c4)ccc3N2CC2(C)CCCC3(C)c4ccc(C(C)C)cc4CCC23)c1
InChIInChI=1S/C43H50N2O4/c1-6-48-34-12-8-11-33(24-34)41-44-37-25-31(30-10-7-13-35(23-30)49-26-40(46)47)15-18-38(37)45(41)27-42(4)20-9-21-43(5)36-17-14-29(28(2)3)22-32(36)16-19-39(42)43/h7-8,10-15,17-18,22-25,28,39,41,44H,6,9,16,19-21,26-27H2,1-5H3,(H,46,47)
InChIKeyUQYYZQTZPOUQRS-UHFFFAOYSA-N
XLogP9.98
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.88
LogP ≤ 59.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(3-ethoxyphenyl)-2,3-dihydrobenzimidazol-5-yl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(3-ethoxyphenyl)-2,3-dihydrobenzimidazol-5-yl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(3-ethoxyphenyl)-2,3-dihydrobenzimidazol-5-yl]phenoxy]acetic acid (CID 142921859) is 2-[3-[1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(3-ethoxyphenyl)-2,3-dihydrobenzimidazol-5-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(3-ethoxyphenyl)-2,3-dihydrobenzimidazol-5-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(3-ethoxyphenyl)-2,3-dihydrobenzimidazol-5-yl]phenoxy]acetic acid is CCOc1cccc(C2Nc3cc(-c4cccc(OCC(=O)O)c4)ccc3N2CC2(C)CCCC3(C)c4ccc(C(C)C)cc4CCC23)c1.
What is the InChIKey of 2-[3-[1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(3-ethoxyphenyl)-2,3-dihydrobenzimidazol-5-yl]phenoxy]acetic acid?
The InChIKey is UQYYZQTZPOUQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N2O4/c1-6-48-34-12-8-11-33(24-34)41-44-37-25-31(30-10-7-13-35(23-30)49-26-40(46)47)15-18-38(37)45(41)27-42(4)20-9-21-43(5)36-17-14-29(28(2)3)22-32(36)16-19-39(42)43/h7-8,10-15,17-18,22-25,28,39,41,44H,6,9,16,19-21,26-27H2,1-5H3,(H,46,47).
What are the key properties of 2-[3-[1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(3-ethoxyphenyl)-2,3-dihydrobenzimidazol-5-yl]phenoxy]acetic acid?
2-[3-[1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(3-ethoxyphenyl)-2,3-dihydrobenzimidazol-5-yl]phenoxy]acetic acid has a molecular weight of 658.88 g/mol, XLogP of 9.98, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(3-ethoxyphenyl)-2,3-dihydrobenzimidazol-5-yl]phenoxy]acetic acid is sourced from PubChem (CID 142921859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).