benzhydryl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

C24H20F2O4 — CID 7198966

IUPACbenzhydryl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OC(c2ccccc2)c2ccccc2)ccc1OC(F)F
InChIInChI=1S/C24H20F2O4/c1-28-21-16-17(12-14-20(21)29-24(25)26)13-15-22(27)30-23(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16,23-24H,1H3/b15-13+
InChIKeyWFUSXXAIEVQQDO-FYWRMAATSA-N
MW410.42 g/mol
LogP5.64
Rot. Bonds8

About benzhydryl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

benzhydryl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 7198966) has the molecular formula C24H20F2O4 and a molecular weight of 410.42 g/mol. Its IUPAC name is benzhydryl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namebenzhydryl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID7198966
Molecular FormulaC24H20F2O4
Molecular Weight410.42 g/mol
Exact Mass410.13
IUPAC Namebenzhydryl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OC(c2ccccc2)c2ccccc2)ccc1OC(F)F
InChIInChI=1S/C24H20F2O4/c1-28-21-16-17(12-14-20(21)29-24(25)26)13-15-22(27)30-23(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16,23-24H,1H3/b15-13+
InChIKeyWFUSXXAIEVQQDO-FYWRMAATSA-N
XLogP5.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.42
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
[1-(N-methylanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 4881766
(E)-N-(2-amino-2-oxo-1-phenylethyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 16587985
(1,3-dioxoisoindol-2-yl)methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 6250481
[(1R)-2-oxo-1,2-diphenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2346253
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7199115
N-benzyl-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 78774345
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 55419270
benzhydryl (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187389
(6-bromonaphthalen-2-yl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 4237289
1-benzofuran-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 27898901
(2-oxo-2-phenothiazin-10-ylethyl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3343063

Frequently Asked Questions

What is the IUPAC name of benzhydryl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of benzhydryl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (CID 7198966) is benzhydryl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for benzhydryl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for benzhydryl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OC(c2ccccc2)c2ccccc2)ccc1OC(F)F.
What is the InChIKey of benzhydryl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is WFUSXXAIEVQQDO-FYWRMAATSA-N. The full InChI is InChI=1S/C24H20F2O4/c1-28-21-16-17(12-14-20(21)29-24(25)26)13-15-22(27)30-23(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16,23-24H,1H3/b15-13+.
What are the key properties of benzhydryl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
benzhydryl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 410.42 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 7198966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).