methyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate

C17H13Cl3O3 — CID 91684816

IUPACmethyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)c(Cl)c1
InChIInChI=1S/C17H13Cl3O3/c1-22-17(21)7-4-11-3-6-16(15(20)8-11)23-10-12-2-5-13(18)14(19)9-12/h2-9H,10H2,1H3/b7-4+
InChIKeyRPLPXRHRMPOWQK-QPJJXVBHSA-N
MW371.65 g/mol
LogP5.41
Rot. Bonds5

About methyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate

methyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 91684816) has the molecular formula C17H13Cl3O3 and a molecular weight of 371.65 g/mol. Its IUPAC name is methyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
PubChem CID91684816
Molecular FormulaC17H13Cl3O3
Molecular Weight371.65 g/mol
Exact Mass369.99
IUPAC Namemethyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)c(Cl)c1
InChIInChI=1S/C17H13Cl3O3/c1-22-17(21)7-4-11-3-6-16(15(20)8-11)23-10-12-2-5-13(18)14(19)9-12/h2-9H,10H2,1H3/b7-4+
InChIKeyRPLPXRHRMPOWQK-QPJJXVBHSA-N
XLogP5.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.65
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[4-[(3-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate
CID 91684869
methyl (E)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91685556
methyl (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91686132
methyl (E)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684683
3-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 4220929
methyl (E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoate
CID 91689933
(E)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
CID 91684801
methyl (E)-3-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91684654
methyl (E)-3-(3-iodo-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684493
3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900841
(E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoyl chloride
CID 91684850
(E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 91684714

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate (CID 91684816) is methyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)c(Cl)c1.
What is the InChIKey of methyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is RPLPXRHRMPOWQK-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H13Cl3O3/c1-22-17(21)7-4-11-3-6-16(15(20)8-11)23-10-12-2-5-13(18)14(19)9-12/h2-9H,10H2,1H3/b7-4+.
What are the key properties of methyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate?
methyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 371.65 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 91684816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).