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;formic acid

C44H52N2O6 — CID 142921858

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;formic acid
SMILESCCOc1cccc(C2Nc3cc(-c4cccc(OCC(=O)O)c4)ccc3N2CC2(C)CCCC3(C)c4ccc(C(C)C)cc4CCC23)c1.O=CO
InChIInChI=1S/C43H50N2O4.CH2O2/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;2-1-3/h7-8,10-15,17-18,22-25,28,39,41,44H,6,9,16,19-21,26-27H2,1-5H3,(H,46,47);1H,(H,2,3)
InChIKeyGOGRQLRSVULZEG-UHFFFAOYSA-N
MW704.91 g/mol
LogP9.68
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;formic 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;formic acid (PubChem CID 142921858) has the molecular formula C44H52N2O6 and a molecular weight of 704.91 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;formic 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;formic acid
PubChem CID142921858
Molecular FormulaC44H52N2O6
Molecular Weight704.91 g/mol
Exact Mass704.38
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;formic acid
SMILESCCOc1cccc(C2Nc3cc(-c4cccc(OCC(=O)O)c4)ccc3N2CC2(C)CCCC3(C)c4ccc(C(C)C)cc4CCC23)c1.O=CO
InChIInChI=1S/C43H50N2O4.CH2O2/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;2-1-3/h7-8,10-15,17-18,22-25,28,39,41,44H,6,9,16,19-21,26-27H2,1-5H3,(H,46,47);1H,(H,2,3)
InChIKeyGOGRQLRSVULZEG-UHFFFAOYSA-N
XLogP9.68
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.91
LogP ≤ 59.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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;formic acid with MolForge

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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;formic 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;formic acid (CID 142921858) 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;formic 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;formic 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;formic acid is CCOc1cccc(C2Nc3cc(-c4cccc(OCC(=O)O)c4)ccc3N2CC2(C)CCCC3(C)c4ccc(C(C)C)cc4CCC23)c1.O=CO.
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;formic acid?
The InChIKey is GOGRQLRSVULZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N2O4.CH2O2/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;2-1-3/h7-8,10-15,17-18,22-25,28,39,41,44H,6,9,16,19-21,26-27H2,1-5H3,(H,46,47);1H,(H,2,3).
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;formic 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;formic acid has a molecular weight of 704.91 g/mol, XLogP of 9.68, 10 rotatable bonds, 3 hydrogen bond donors, and 6 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;formic acid is sourced from PubChem (CID 142921858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).