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

C18H16O2 — CID 622059

IUPACmethyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C=Cc2ccccc2)cc1
InChIInChI=1S/C18H16O2/c1-20-18(19)14-13-17-11-9-16(10-12-17)8-7-15-5-3-2-4-6-15/h2-14H,1H3
InChIKeyXXBDOBCPYGFGCH-UHFFFAOYSA-N
MW264.32 g/mol
LogP4.04
Rot. Bonds4

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

methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate (PubChem CID 622059) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
PubChem CID622059
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Namemethyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C=Cc2ccccc2)cc1
InChIInChI=1S/C18H16O2/c1-20-18(19)14-13-17-11-9-16(10-12-17)8-7-15-5-3-2-4-6-15/h2-14H,1H3
InChIKeyXXBDOBCPYGFGCH-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate
CID 19966781
methyl 4-oxo-6-phenylhexa-2,5-dienoate
CID 57362438
3-methylbut-2-enoic acid;methyl 3-phenylprop-2-enoate
CID 70180890
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
methyl (E)-3-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]prop-2-enoate
CID 101358930
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
methyl 3-[4-[4-(3-methoxy-3-oxoprop-1-enyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]prop-2-enoate
CID 76777420
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
(E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (E)-3-(4-bromophenyl)prop-2-enoate
CID 164965179
methyl (E)-3-(3-phenoxyphenyl)prop-2-enoate
CID 10422431
methyl 3-[4-(benzenesulfonamido)phenyl]prop-2-enoate
CID 67019618

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate (CID 622059) is methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(C=Cc2ccccc2)cc1.
What is the InChIKey of methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate?
The InChIKey is XXBDOBCPYGFGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2/c1-20-18(19)14-13-17-11-9-16(10-12-17)8-7-15-5-3-2-4-6-15/h2-14H,1H3.
What are the key properties of methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate?
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate has a molecular weight of 264.32 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate is sourced from PubChem (CID 622059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).