(E)-3-[4-(2-ethylbutoxy)phenyl]-3-phenylprop-2-enoic acid

C21H24O3 — CID 68864480

IUPAC(E)-3-[4-(2-ethylbutoxy)phenyl]-3-phenylprop-2-enoic acid
SMILESCCC(CC)COc1ccc(/C(=C/C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C21H24O3/c1-3-16(4-2)15-24-19-12-10-18(11-13-19)20(14-21(22)23)17-8-6-5-7-9-17/h5-14,16H,3-4,15H2,1-2H3,(H,22,23)/b20-14+
InChIKeyQGFJDVBPFHSHJV-XSFVSMFZSA-N
MW324.42 g/mol
LogP5.02
Rot. Bonds8

About (E)-3-[4-(2-ethylbutoxy)phenyl]-3-phenylprop-2-enoic acid

(E)-3-[4-(2-ethylbutoxy)phenyl]-3-phenylprop-2-enoic acid (PubChem CID 68864480) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is (E)-3-[4-(2-ethylbutoxy)phenyl]-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-ethylbutoxy)phenyl]-3-phenylprop-2-enoic acid
PubChem CID68864480
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name(E)-3-[4-(2-ethylbutoxy)phenyl]-3-phenylprop-2-enoic acid
SMILESCCC(CC)COc1ccc(/C(=C/C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C21H24O3/c1-3-16(4-2)15-24-19-12-10-18(11-13-19)20(14-21(22)23)17-8-6-5-7-9-17/h5-14,16H,3-4,15H2,1-2H3,(H,22,23)/b20-14+
InChIKeyQGFJDVBPFHSHJV-XSFVSMFZSA-N
XLogP5.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.42
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;[4-(2-ethylbutoxy)phenyl]-phenylmethanone
CID 143798927
ethyl 4-(2-ethylbutoxy)benzoate
CID 82926863
(E)-3-(4-chlorophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid
CID 67731438
1-[(2E,4E)-3,4-dimethyl-5-phenylhexa-2,4-dien-2-yl]-4-(2-ethylhexoxy)benzene
CID 59296842
1-[3-(2-ethylbutoxy)phenyl]ethanone
CID 82927221
(NE)-N-[1-[4-(2-ethylbutoxy)phenyl]ethylidene]hydroxylamine
CID 82926938
(E)-3-[2-bromo-5-(2-ethylbutoxy)phenyl]prop-2-enoic acid
CID 82928340
3-naphthalen-2-yl-3-phenylprop-2-enoic acid
CID 54114059
2-phenoxyethyl 3,3-diphenylprop-2-enoate
CID 71400914
2-[4-(2-ethylbutoxy)phenyl]sulfonylacetic acid
CID 18416698
ethyl 3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 85223132
ethyl (Z)-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 10967969

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-ethylbutoxy)phenyl]-3-phenylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-ethylbutoxy)phenyl]-3-phenylprop-2-enoic acid (CID 68864480) is (E)-3-[4-(2-ethylbutoxy)phenyl]-3-phenylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-ethylbutoxy)phenyl]-3-phenylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-ethylbutoxy)phenyl]-3-phenylprop-2-enoic acid is CCC(CC)COc1ccc(/C(=C/C(=O)O)c2ccccc2)cc1.
What is the InChIKey of (E)-3-[4-(2-ethylbutoxy)phenyl]-3-phenylprop-2-enoic acid?
The InChIKey is QGFJDVBPFHSHJV-XSFVSMFZSA-N. The full InChI is InChI=1S/C21H24O3/c1-3-16(4-2)15-24-19-12-10-18(11-13-19)20(14-21(22)23)17-8-6-5-7-9-17/h5-14,16H,3-4,15H2,1-2H3,(H,22,23)/b20-14+.
What are the key properties of (E)-3-[4-(2-ethylbutoxy)phenyl]-3-phenylprop-2-enoic acid?
(E)-3-[4-(2-ethylbutoxy)phenyl]-3-phenylprop-2-enoic acid has a molecular weight of 324.42 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-ethylbutoxy)phenyl]-3-phenylprop-2-enoic acid is sourced from PubChem (CID 68864480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).