4-[3-[2,3-ditert-butyl-4-(2-methylpropylamino)-5-phenylphenyl]-3-hydroxyprop-1-ynyl]benzoic acid

C34H41NO3 — CID 87990113

IUPAC4-[3-[2,3-ditert-butyl-4-(2-methylpropylamino)-5-phenylphenyl]-3-hydroxyprop-1-ynyl]benzoic acid
SMILESCC(C)CNc1c(-c2ccccc2)cc(C(O)C#Cc2ccc(C(=O)O)cc2)c(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C34H41NO3/c1-22(2)21-35-31-26(24-12-10-9-11-13-24)20-27(29(33(3,4)5)30(31)34(6,7)8)28(36)19-16-23-14-17-25(18-15-23)32(37)38/h9-15,17-18,20,22,28,35-36H,21H2,1-8H3,(H,37,38)
InChIKeyDHXLCPLSBHZJIC-UHFFFAOYSA-N
MW511.71 g/mol
LogP7.80
Rot. Bonds6

About 4-[3-[2,3-ditert-butyl-4-(2-methylpropylamino)-5-phenylphenyl]-3-hydroxyprop-1-ynyl]benzoic acid

4-[3-[2,3-ditert-butyl-4-(2-methylpropylamino)-5-phenylphenyl]-3-hydroxyprop-1-ynyl]benzoic acid (PubChem CID 87990113) has the molecular formula C34H41NO3 and a molecular weight of 511.71 g/mol. Its IUPAC name is 4-[3-[2,3-ditert-butyl-4-(2-methylpropylamino)-5-phenylphenyl]-3-hydroxyprop-1-ynyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2,3-ditert-butyl-4-(2-methylpropylamino)-5-phenylphenyl]-3-hydroxyprop-1-ynyl]benzoic acid
PubChem CID87990113
Molecular FormulaC34H41NO3
Molecular Weight511.71 g/mol
Exact Mass511.31
IUPAC Name4-[3-[2,3-ditert-butyl-4-(2-methylpropylamino)-5-phenylphenyl]-3-hydroxyprop-1-ynyl]benzoic acid
SMILESCC(C)CNc1c(-c2ccccc2)cc(C(O)C#Cc2ccc(C(=O)O)cc2)c(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C34H41NO3/c1-22(2)21-35-31-26(24-12-10-9-11-13-24)20-27(29(33(3,4)5)30(31)34(6,7)8)28(36)19-16-23-14-17-25(18-15-23)32(37)38/h9-15,17-18,20,22,28,35-36H,21H2,1-8H3,(H,37,38)
InChIKeyDHXLCPLSBHZJIC-UHFFFAOYSA-N
XLogP7.80
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.71
LogP ≤ 57.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,3-ditert-butyl-4-(2-methylpropylamino)-5-phenylphenyl]-3-hydroxyprop-1-ynyl]benzoic acid?
The IUPAC name of 4-[3-[2,3-ditert-butyl-4-(2-methylpropylamino)-5-phenylphenyl]-3-hydroxyprop-1-ynyl]benzoic acid (CID 87990113) is 4-[3-[2,3-ditert-butyl-4-(2-methylpropylamino)-5-phenylphenyl]-3-hydroxyprop-1-ynyl]benzoic acid.
What is the SMILES notation for 4-[3-[2,3-ditert-butyl-4-(2-methylpropylamino)-5-phenylphenyl]-3-hydroxyprop-1-ynyl]benzoic acid?
The canonical SMILES for 4-[3-[2,3-ditert-butyl-4-(2-methylpropylamino)-5-phenylphenyl]-3-hydroxyprop-1-ynyl]benzoic acid is CC(C)CNc1c(-c2ccccc2)cc(C(O)C#Cc2ccc(C(=O)O)cc2)c(C(C)(C)C)c1C(C)(C)C.
What is the InChIKey of 4-[3-[2,3-ditert-butyl-4-(2-methylpropylamino)-5-phenylphenyl]-3-hydroxyprop-1-ynyl]benzoic acid?
The InChIKey is DHXLCPLSBHZJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41NO3/c1-22(2)21-35-31-26(24-12-10-9-11-13-24)20-27(29(33(3,4)5)30(31)34(6,7)8)28(36)19-16-23-14-17-25(18-15-23)32(37)38/h9-15,17-18,20,22,28,35-36H,21H2,1-8H3,(H,37,38).
What are the key properties of 4-[3-[2,3-ditert-butyl-4-(2-methylpropylamino)-5-phenylphenyl]-3-hydroxyprop-1-ynyl]benzoic acid?
4-[3-[2,3-ditert-butyl-4-(2-methylpropylamino)-5-phenylphenyl]-3-hydroxyprop-1-ynyl]benzoic acid has a molecular weight of 511.71 g/mol, XLogP of 7.80, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2,3-ditert-butyl-4-(2-methylpropylamino)-5-phenylphenyl]-3-hydroxyprop-1-ynyl]benzoic acid is sourced from PubChem (CID 87990113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).