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

C17H14Cl2O3 — CID 91685556

IUPACmethyl (E)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(OCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C17H14Cl2O3/c1-21-17(20)8-6-12-3-2-4-14(9-12)22-11-13-5-7-15(18)16(19)10-13/h2-10H,11H2,1H3/b8-6+
InChIKeyUKEFOWAGYRESNX-SOFGYWHQSA-N
MW337.20 g/mol
LogP4.76
Rot. Bonds5

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

methyl (E)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 91685556) has the molecular formula C17H14Cl2O3 and a molecular weight of 337.20 g/mol. Its IUPAC name is methyl (E)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
PubChem CID91685556
Molecular FormulaC17H14Cl2O3
Molecular Weight337.20 g/mol
Exact Mass336.03
IUPAC Namemethyl (E)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(OCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C17H14Cl2O3/c1-21-17(20)8-6-12-3-2-4-14(9-12)22-11-13-5-7-15(18)16(19)10-13/h2-10H,11H2,1H3/b8-6+
InChIKeyUKEFOWAGYRESNX-SOFGYWHQSA-N
XLogP4.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 54.76
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-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91685549
methyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684816
methyl (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91686132
(NE)-N-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 42233568
(E)-3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42303981
3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20984640
3-[3-[(4-chloro-3-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 76996015
3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 131847801
1-(3,4-dichlorophenyl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 75900357
methyl (E)-3-[4-[(3-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate
CID 91684869
methyl (E)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 17245057
3-[(3,4-dichlorophenyl)methoxy]benzohydrazide
CID 91682824

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate (CID 91685556) is methyl (E)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(OCc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of methyl (E)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is UKEFOWAGYRESNX-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H14Cl2O3/c1-21-17(20)8-6-12-3-2-4-14(9-12)22-11-13-5-7-15(18)16(19)10-13/h2-10H,11H2,1H3/b8-6+.
What are the key properties of methyl (E)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate?
methyl (E)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 337.20 g/mol, XLogP of 4.76, 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-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 91685556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).