methyl (E)-2-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]-3-phenylprop-2-enoate

C18H16O2 — CID 138983109

IUPACmethyl (E)-2-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]-3-phenylprop-2-enoate
SMILESC=c1cccc/c1=C/C(=C\c1ccccc1)C(=O)OC
InChIInChI=1S/C18H16O2/c1-14-8-6-7-11-16(14)13-17(18(19)20-2)12-15-9-4-3-5-10-15/h3-13H,1H2,2H3/b16-13-,17-12+
InChIKeyGFLSNPCNGQGEPE-NAAPFNDISA-N
MW264.32 g/mol
LogP2.13
Rot. Bonds3

About methyl (E)-2-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]-3-phenylprop-2-enoate

methyl (E)-2-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]-3-phenylprop-2-enoate (PubChem CID 138983109) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl (E)-2-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]-3-phenylprop-2-enoate
PubChem CID138983109
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Namemethyl (E)-2-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]-3-phenylprop-2-enoate
SMILESC=c1cccc/c1=C/C(=C\c1ccccc1)C(=O)OC
InChIInChI=1S/C18H16O2/c1-14-8-6-7-11-16(14)13-17(18(19)20-2)12-15-9-4-3-5-10-15/h3-13H,1H2,2H3/b16-13-,17-12+
InChIKeyGFLSNPCNGQGEPE-NAAPFNDISA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,2E)-2-benzylidene-4-phenylbut-3-enoate
CID 23634618
2-methoxy-3-phenylprop-2-enoic acid
CID 7021154
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767
methyl 2-benzylidene-3-oxopentanoate
CID 71420847
CID 159805914
CID 159805914
europium;tris(2-methoxy-3-phenylprop-2-enoic acid)
CID 169448208
dimethyl 2-benzylidenebutanedioate
CID 4688794
methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate
CID 42598055
methyl (E)-3-phenyl-2-[(propan-2-ylamino)methyl]prop-2-enoate
CID 10513819
methyl 2-nitro-3-phenylprop-2-enoate
CID 2841636
(5Z)-5-[(2Z)-2-methoxy-3-methylpenta-2,4-dienylidene]-6-methylidenecyclohexa-1,3-diene
CID 142154594
methyl 2-benzylidene-3-bromobutanoate
CID 174607426

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]-3-phenylprop-2-enoate?
The IUPAC name of methyl (E)-2-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]-3-phenylprop-2-enoate (CID 138983109) is methyl (E)-2-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]-3-phenylprop-2-enoate?
The canonical SMILES for methyl (E)-2-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]-3-phenylprop-2-enoate is C=c1cccc/c1=C/C(=C\c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (E)-2-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]-3-phenylprop-2-enoate?
The InChIKey is GFLSNPCNGQGEPE-NAAPFNDISA-N. The full InChI is InChI=1S/C18H16O2/c1-14-8-6-7-11-16(14)13-17(18(19)20-2)12-15-9-4-3-5-10-15/h3-13H,1H2,2H3/b16-13-,17-12+.
What are the key properties of methyl (E)-2-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]-3-phenylprop-2-enoate?
methyl (E)-2-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]-3-phenylprop-2-enoate has a molecular weight of 264.32 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]-3-phenylprop-2-enoate is sourced from PubChem (CID 138983109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).