4-[3-[4-tert-butyl-3-(4-tert-butylphenyl)-5-phenylmethoxyphenyl]-3-oxoprop-1-enyl]benzoic acid

C37H38O4 — CID 67020790

IUPAC4-[3-[4-tert-butyl-3-(4-tert-butylphenyl)-5-phenylmethoxyphenyl]-3-oxoprop-1-enyl]benzoic acid
SMILESCC(C)(C)c1ccc(-c2cc(C(=O)C=Cc3ccc(C(=O)O)cc3)cc(OCc3ccccc3)c2C(C)(C)C)cc1
InChIInChI=1S/C37H38O4/c1-36(2,3)30-19-17-27(18-20-30)31-22-29(32(38)21-14-25-12-15-28(16-13-25)35(39)40)23-33(34(31)37(4,5)6)41-24-26-10-8-7-9-11-26/h7-23H,24H2,1-6H3,(H,39,40)
InChIKeyHGZMQMLPSQFRCW-UHFFFAOYSA-N
MW546.71 g/mol
LogP9.12
Rot. Bonds8

About 4-[3-[4-tert-butyl-3-(4-tert-butylphenyl)-5-phenylmethoxyphenyl]-3-oxoprop-1-enyl]benzoic acid

4-[3-[4-tert-butyl-3-(4-tert-butylphenyl)-5-phenylmethoxyphenyl]-3-oxoprop-1-enyl]benzoic acid (PubChem CID 67020790) has the molecular formula C37H38O4 and a molecular weight of 546.71 g/mol. Its IUPAC name is 4-[3-[4-tert-butyl-3-(4-tert-butylphenyl)-5-phenylmethoxyphenyl]-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-tert-butyl-3-(4-tert-butylphenyl)-5-phenylmethoxyphenyl]-3-oxoprop-1-enyl]benzoic acid
PubChem CID67020790
Molecular FormulaC37H38O4
Molecular Weight546.71 g/mol
Exact Mass546.28
IUPAC Name4-[3-[4-tert-butyl-3-(4-tert-butylphenyl)-5-phenylmethoxyphenyl]-3-oxoprop-1-enyl]benzoic acid
SMILESCC(C)(C)c1ccc(-c2cc(C(=O)C=Cc3ccc(C(=O)O)cc3)cc(OCc3ccccc3)c2C(C)(C)C)cc1
InChIInChI=1S/C37H38O4/c1-36(2,3)30-19-17-27(18-20-30)31-22-29(32(38)21-14-25-12-15-28(16-13-25)35(39)40)23-33(34(31)37(4,5)6)41-24-26-10-8-7-9-11-26/h7-23H,24H2,1-6H3,(H,39,40)
InChIKeyHGZMQMLPSQFRCW-UHFFFAOYSA-N
XLogP9.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-tert-butylphenyl)-3-phenylprop-2-en-1-one
CID 6156309
4-[(E)-3-(3-tert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 14523637
benzyl (E)-3-(4-tert-butylphenyl)prop-2-enoate
CID 67918730
3-[2-[(4-tert-butylphenyl)methoxy]-5-phenylphenyl]prop-2-enoic acid
CID 67444896
4-[(Z)-3-(5-methylsulfanyl-2-phenylmethoxyphenyl)prop-1-enyl]benzoic acid
CID 70346049
1-(4-aminophenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 53405756
4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
CID 70593745
3-(2-phenylethenyl)-4-phenylmethoxybenzoic acid
CID 57066930
(E)-3-(4-ethylphenyl)-1-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 151856282
4-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 6214366
4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 4812918
(E)-1-[2,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 10578039

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-tert-butyl-3-(4-tert-butylphenyl)-5-phenylmethoxyphenyl]-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[3-[4-tert-butyl-3-(4-tert-butylphenyl)-5-phenylmethoxyphenyl]-3-oxoprop-1-enyl]benzoic acid (CID 67020790) is 4-[3-[4-tert-butyl-3-(4-tert-butylphenyl)-5-phenylmethoxyphenyl]-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-tert-butyl-3-(4-tert-butylphenyl)-5-phenylmethoxyphenyl]-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[3-[4-tert-butyl-3-(4-tert-butylphenyl)-5-phenylmethoxyphenyl]-3-oxoprop-1-enyl]benzoic acid is CC(C)(C)c1ccc(-c2cc(C(=O)C=Cc3ccc(C(=O)O)cc3)cc(OCc3ccccc3)c2C(C)(C)C)cc1.
What is the InChIKey of 4-[3-[4-tert-butyl-3-(4-tert-butylphenyl)-5-phenylmethoxyphenyl]-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is HGZMQMLPSQFRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38O4/c1-36(2,3)30-19-17-27(18-20-30)31-22-29(32(38)21-14-25-12-15-28(16-13-25)35(39)40)23-33(34(31)37(4,5)6)41-24-26-10-8-7-9-11-26/h7-23H,24H2,1-6H3,(H,39,40).
What are the key properties of 4-[3-[4-tert-butyl-3-(4-tert-butylphenyl)-5-phenylmethoxyphenyl]-3-oxoprop-1-enyl]benzoic acid?
4-[3-[4-tert-butyl-3-(4-tert-butylphenyl)-5-phenylmethoxyphenyl]-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 546.71 g/mol, XLogP of 9.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-tert-butyl-3-(4-tert-butylphenyl)-5-phenylmethoxyphenyl]-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 67020790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).