4-[(E)-3-[8-ethyl-8-methyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-iminoprop-1-enyl]-3-fluorobenzoic acid

C30H28FNO2 — CID 143077617

IUPAC4-[(E)-3-[8-ethyl-8-methyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-iminoprop-1-enyl]-3-fluorobenzoic acid
SMILES[H]/N=C(\C=C\c1ccc(C(=O)O)cc1F)c1ccc2c(c1)C(C)(CC)CC=C2c1ccc(C)cc1
InChIInChI=1S/C30H28FNO2/c1-4-30(3)16-15-24(20-7-5-19(2)6-8-20)25-13-11-22(17-26(25)30)28(32)14-12-21-9-10-23(29(33)34)18-27(21)31/h5-15,17-18,32H,4,16H2,1-3H3,(H,33,34)/b14-12+,32-28+
InChIKeyKIJFKINKDMITSK-VSYXWZFBSA-N
MW453.56 g/mol
LogP7.42
Rot. Bonds6

About 4-[(E)-3-[8-ethyl-8-methyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-iminoprop-1-enyl]-3-fluorobenzoic acid

4-[(E)-3-[8-ethyl-8-methyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-iminoprop-1-enyl]-3-fluorobenzoic acid (PubChem CID 143077617) has the molecular formula C30H28FNO2 and a molecular weight of 453.56 g/mol. Its IUPAC name is 4-[(E)-3-[8-ethyl-8-methyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-iminoprop-1-enyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[8-ethyl-8-methyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-iminoprop-1-enyl]-3-fluorobenzoic acid
PubChem CID143077617
Molecular FormulaC30H28FNO2
Molecular Weight453.56 g/mol
Exact Mass453.21
IUPAC Name4-[(E)-3-[8-ethyl-8-methyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-iminoprop-1-enyl]-3-fluorobenzoic acid
SMILES[H]/N=C(\C=C\c1ccc(C(=O)O)cc1F)c1ccc2c(c1)C(C)(CC)CC=C2c1ccc(C)cc1
InChIInChI=1S/C30H28FNO2/c1-4-30(3)16-15-24(20-7-5-19(2)6-8-20)25-13-11-22(17-26(25)30)28(32)14-12-21-9-10-23(29(33)34)18-27(21)31/h5-15,17-18,32H,4,16H2,1-3H3,(H,33,34)/b14-12+,32-28+
InChIKeyKIJFKINKDMITSK-VSYXWZFBSA-N
XLogP7.42
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid
CID 54296652
3-fluoro-4-[(E)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid
CID 173131477
2-[(E)-3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid
CID 67594552
1-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-phenylprop-2-en-1-one
CID 140992150
2-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid
CID 70347469
3-(4-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 78574149
3-(2-fluoro-4-methylphenyl)-N-methylprop-2-enamide
CID 123323117
4-[(Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-hydroxyiminoprop-1-enyl]-3-fluorobenzoic acid
CID 87668188
4-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]oxybenzoic acid
CID 22323786
4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-fluorobenzoic acid
CID 69197464
1-[5-[4-(aminomethyl)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]ethanone
CID 150373620
3-[4-[(2,2-dimethylcyclopropyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
CID 76928424

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[8-ethyl-8-methyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-iminoprop-1-enyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(E)-3-[8-ethyl-8-methyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-iminoprop-1-enyl]-3-fluorobenzoic acid (CID 143077617) is 4-[(E)-3-[8-ethyl-8-methyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-iminoprop-1-enyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(E)-3-[8-ethyl-8-methyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-iminoprop-1-enyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(E)-3-[8-ethyl-8-methyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-iminoprop-1-enyl]-3-fluorobenzoic acid is [H]/N=C(\C=C\c1ccc(C(=O)O)cc1F)c1ccc2c(c1)C(C)(CC)CC=C2c1ccc(C)cc1.
What is the InChIKey of 4-[(E)-3-[8-ethyl-8-methyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-iminoprop-1-enyl]-3-fluorobenzoic acid?
The InChIKey is KIJFKINKDMITSK-VSYXWZFBSA-N. The full InChI is InChI=1S/C30H28FNO2/c1-4-30(3)16-15-24(20-7-5-19(2)6-8-20)25-13-11-22(17-26(25)30)28(32)14-12-21-9-10-23(29(33)34)18-27(21)31/h5-15,17-18,32H,4,16H2,1-3H3,(H,33,34)/b14-12+,32-28+.
What are the key properties of 4-[(E)-3-[8-ethyl-8-methyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-iminoprop-1-enyl]-3-fluorobenzoic acid?
4-[(E)-3-[8-ethyl-8-methyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-iminoprop-1-enyl]-3-fluorobenzoic acid has a molecular weight of 453.56 g/mol, XLogP of 7.42, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[8-ethyl-8-methyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-iminoprop-1-enyl]-3-fluorobenzoic acid is sourced from PubChem (CID 143077617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).