4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoic acid

C31H29NO4 — CID 142672562

IUPAC4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoic acid
SMILESCC(C)(C)c1ccc(NC(=O)C(=Cc2ccc(C(=O)O)cc2)COc2cccc3ccccc23)cc1
InChIInChI=1S/C31H29NO4/c1-31(2,3)25-15-17-26(18-16-25)32-29(33)24(19-21-11-13-23(14-12-21)30(34)35)20-36-28-10-6-8-22-7-4-5-9-27(22)28/h4-19H,20H2,1-3H3,(H,32,33)(H,34,35)
InChIKeyJIUBOTFJNMSMJQ-UHFFFAOYSA-N
MW479.58 g/mol
LogP6.94
Rot. Bonds7

About 4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoic acid

4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 142672562) has the molecular formula C31H29NO4 and a molecular weight of 479.58 g/mol. Its IUPAC name is 4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoic acid
PubChem CID142672562
Molecular FormulaC31H29NO4
Molecular Weight479.58 g/mol
Exact Mass479.21
IUPAC Name4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoic acid
SMILESCC(C)(C)c1ccc(NC(=O)C(=Cc2ccc(C(=O)O)cc2)COc2cccc3ccccc23)cc1
InChIInChI=1S/C31H29NO4/c1-31(2,3)25-15-17-26(18-16-25)32-29(33)24(19-21-11-13-23(14-12-21)30(34)35)20-36-28-10-6-8-22-7-4-5-9-27(22)28/h4-19H,20H2,1-3H3,(H,32,33)(H,34,35)
InChIKeyJIUBOTFJNMSMJQ-UHFFFAOYSA-N
XLogP6.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-[tert-butyl(dimethyl)silyl]oxybenzamide
CID 142672502
methyl 4-[2-(naphthalen-1-yloxymethyl)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate
CID 142672521
N-hydroxy-4-[(E)-3-(1-methoxypropan-2-ylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzamide
CID 24898347
4-[[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]benzoic acid
CID 958505
N-hydroxy-4-[(E)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzamide
CID 142687471
methyl 4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]benzoate
CID 66987062
N-hydroxy-4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzamide
CID 142687448
methyl 4-[(E)-3-(furan-2-ylmethylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoate
CID 66986986
N-[4-[[(2-naphthalen-1-yloxyacetyl)amino]carbamoyl]phenyl]benzamide
CID 3297600
4-[2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
CID 66987208
methyl 4-[(E)-2-(bromomethyl)-3-naphthalen-1-yloxyprop-1-enyl]benzoate
CID 59245026
4-[2-[(3-imidazol-1-ylpropylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
CID 66987318

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoic acid (CID 142672562) is 4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoic acid is CC(C)(C)c1ccc(NC(=O)C(=Cc2ccc(C(=O)O)cc2)COc2cccc3ccccc23)cc1.
What is the InChIKey of 4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is JIUBOTFJNMSMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO4/c1-31(2,3)25-15-17-26(18-16-25)32-29(33)24(19-21-11-13-23(14-12-21)30(34)35)20-36-28-10-6-8-22-7-4-5-9-27(22)28/h4-19H,20H2,1-3H3,(H,32,33)(H,34,35).
What are the key properties of 4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoic acid?
4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 479.58 g/mol, XLogP of 6.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 142672562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).