methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate

C21H24O2 — CID 21182474

IUPACmethyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate
SMILESCCCCCc1ccc(-c2ccc(/C=C/C(=O)OC)cc2)cc1
InChIInChI=1S/C21H24O2/c1-3-4-5-6-17-7-12-19(13-8-17)20-14-9-18(10-15-20)11-16-21(22)23-2/h7-16H,3-6H2,1-2H3/b16-11+
InChIKeyVRRBSYXFKWJTLW-LFIBNONCSA-N
MW308.42 g/mol
LogP5.27
Rot. Bonds7

About methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate

methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate (PubChem CID 21182474) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate
PubChem CID21182474
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Namemethyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate
SMILESCCCCCc1ccc(-c2ccc(/C=C/C(=O)OC)cc2)cc1
InChIInChI=1S/C21H24O2/c1-3-4-5-6-17-7-12-19(13-8-17)20-14-9-18(10-15-20)11-16-21(22)23-2/h7-16H,3-6H2,1-2H3/b16-11+
InChIKeyVRRBSYXFKWJTLW-LFIBNONCSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[4-(4-heptylphenyl)phenyl]prop-2-enoate
CID 21182316
ethyl 3-(4-hexylphenyl)prop-2-enoate
CID 72756118
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172
methyl (E)-3-[4-(2-bromoethyl)phenyl]prop-2-enoate
CID 174680836
4-(4-hexylphenyl)but-3-en-2-one
CID 54408874
(E)-3-(4-octylphenyl)prop-2-enoyl chloride
CID 88828475
(4-hexylphenyl) (E)-3-(4-bromophenyl)prop-2-enoate
CID 6278165
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
1-[4-(4-pentylphenyl)phenyl]-3-(4-undecoxyphenyl)prop-2-en-1-one
CID 91073436
methyl (E)-3-[4-(2-oxoethyl)phenyl]prop-2-enoate
CID 10465506
methyl (E)-3-[4-(iodomethyl)phenyl]prop-2-enoate
CID 121222493
(4-cyanophenyl) 3-(4-octylphenyl)prop-2-enoate
CID 54109812

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate (CID 21182474) is methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate is CCCCCc1ccc(-c2ccc(/C=C/C(=O)OC)cc2)cc1.
What is the InChIKey of methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate?
The InChIKey is VRRBSYXFKWJTLW-LFIBNONCSA-N. The full InChI is InChI=1S/C21H24O2/c1-3-4-5-6-17-7-12-19(13-8-17)20-14-9-18(10-15-20)11-16-21(22)23-2/h7-16H,3-6H2,1-2H3/b16-11+.
What are the key properties of methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate?
methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate has a molecular weight of 308.42 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate is sourced from PubChem (CID 21182474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).