benzhydryl (2E,4E)-hexa-2,4-dienoate

C19H18O2 — CID 174540593

IUPACbenzhydryl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H18O2/c1-2-3-6-15-18(20)21-19(16-11-7-4-8-12-16)17-13-9-5-10-14-17/h2-15,19H,1H3/b3-2+,15-6+
InChIKeyKCLISHZZZWDYSK-ZGQXEMDOSA-N
MW278.35 g/mol
LogP4.45
Rot. Bonds5

About benzhydryl (2E,4E)-hexa-2,4-dienoate

benzhydryl (2E,4E)-hexa-2,4-dienoate (PubChem CID 174540593) has the molecular formula C19H18O2 and a molecular weight of 278.35 g/mol. Its IUPAC name is benzhydryl (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Namebenzhydryl (2E,4E)-hexa-2,4-dienoate
PubChem CID174540593
Molecular FormulaC19H18O2
Molecular Weight278.35 g/mol
Exact Mass278.13
IUPAC Namebenzhydryl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H18O2/c1-2-3-6-15-18(20)21-19(16-11-7-4-8-12-16)17-13-9-5-10-14-17/h2-15,19H,1H3/b3-2+,15-6+
InChIKeyKCLISHZZZWDYSK-ZGQXEMDOSA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dibenzhydryl (E)-but-2-enedioate
CID 19073748
benzhydryl (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187389
benzhydryl 2-hydroxybut-2-enoate
CID 154093504
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate
CID 7778947
1-phenylpropyl (E)-but-2-enoate
CID 22706710
2-phenylethyl (4E)-hexa-2,4-dienoate
CID 137320029
(1S,2R,4E,6E)-2-bromo-1-hydroxy-1-phenylocta-4,6-dien-3-one
CID 15529073
benzhydryl acetate;hydrazine
CID 122610283
1-aminoethyl (2E,4E)-hexa-2,4-dienoate
CID 174536544
1-phenylhexa-2,4-dien-1-one
CID 57351073
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate
CID 16525212
benzhydryl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7198966

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of benzhydryl (2E,4E)-hexa-2,4-dienoate (CID 174540593) is benzhydryl (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for benzhydryl (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for benzhydryl (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (2E,4E)-hexa-2,4-dienoate?
The InChIKey is KCLISHZZZWDYSK-ZGQXEMDOSA-N. The full InChI is InChI=1S/C19H18O2/c1-2-3-6-15-18(20)21-19(16-11-7-4-8-12-16)17-13-9-5-10-14-17/h2-15,19H,1H3/b3-2+,15-6+.
What are the key properties of benzhydryl (2E,4E)-hexa-2,4-dienoate?
benzhydryl (2E,4E)-hexa-2,4-dienoate has a molecular weight of 278.35 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 174540593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).