methyl (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C18H17ClO4 — CID 51050269

IUPACmethyl (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C=C(\c1ccc(Cl)cc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H17ClO4/c1-21-16-9-6-13(10-17(16)22-2)15(11-18(20)23-3)12-4-7-14(19)8-5-12/h4-11H,1-3H3/b15-11+
InChIKeyYUUCWHZGZYKOQV-RVDMUPIBSA-N
MW332.78 g/mol
LogP3.96
Rot. Bonds5

About methyl (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoate

methyl (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 51050269) has the molecular formula C18H17ClO4 and a molecular weight of 332.78 g/mol. Its IUPAC name is methyl (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID51050269
Molecular FormulaC18H17ClO4
Molecular Weight332.78 g/mol
Exact Mass332.08
IUPAC Namemethyl (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C=C(\c1ccc(Cl)cc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H17ClO4/c1-21-16-9-6-13(10-17(16)22-2)15(11-18(20)23-3)12-4-7-14(19)8-5-12/h4-11H,1-3H3/b15-11+
InChIKeyYUUCWHZGZYKOQV-RVDMUPIBSA-N
XLogP3.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 53.96
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

4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one
CID 10154443
(Z)-3-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 19421636
(E)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 67731475
(Z)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 19421512
(Z)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-3-ylprop-2-en-1-one
CID 45357098
N-[(1R)-1-(4-chlorophenyl)ethyl]-3,4-dimethoxy-N-methylbenzamide
CID 31827609
carbonic acid;4-[5-(4-chlorophenyl)hexa-2,4-dien-3-yl]-1,2-dimethoxybenzene
CID 88725709
methyl (Z)-4-amino-3-(4-chlorophenyl)-4-oxobut-2-enoate
CID 139808821
3,4-dimethoxy-N-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]benzamide
CID 2887409
4-chlorobenzoyl chloride;4-chloro-N-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]benzamide
CID 157201868
4-(3,4-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)but-3-en-2-one
CID 69203662
(E)-3-chloro-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enal
CID 5386812

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 51050269) is methyl (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoate is COC(=O)/C=C(\c1ccc(Cl)cc1)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is YUUCWHZGZYKOQV-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H17ClO4/c1-21-16-9-6-13(10-17(16)22-2)15(11-18(20)23-3)12-4-7-14(19)8-5-12/h4-11H,1-3H3/b15-11+.
What are the key properties of methyl (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
methyl (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 332.78 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 51050269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).