methyl 3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate

C18H14ClNO3 — CID 4778396

IUPACmethyl 3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
SMILESCOC(=O)C(C#N)=Cc1ccccc1OCc1ccccc1Cl
InChIInChI=1S/C18H14ClNO3/c1-22-18(21)15(11-20)10-13-6-3-5-9-17(13)23-12-14-7-2-4-8-16(14)19/h2-10H,12H2,1H3
InChIKeyVXAPTIIVEQXBLK-UHFFFAOYSA-N
MW327.77 g/mol
LogP4.00
Rot. Bonds5

About methyl 3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate

methyl 3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate (PubChem CID 4778396) has the molecular formula C18H14ClNO3 and a molecular weight of 327.77 g/mol. Its IUPAC name is methyl 3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
PubChem CID4778396
Molecular FormulaC18H14ClNO3
Molecular Weight327.77 g/mol
Exact Mass327.07
IUPAC Namemethyl 3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
SMILESCOC(=O)C(C#N)=Cc1ccccc1OCc1ccccc1Cl
InChIInChI=1S/C18H14ClNO3/c1-22-18(21)15(11-20)10-13-6-3-5-9-17(13)23-12-14-7-2-4-8-16(14)19/h2-10H,12H2,1H3
InChIKeyVXAPTIIVEQXBLK-UHFFFAOYSA-N
XLogP4.00
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 23007391
(E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 6210255
(E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide
CID 50885831
3-[[(E)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 2354611
methyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate
CID 86010028
methyl (E)-3-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 17375810
2-(2-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3882737
(2-chlorophenyl) (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
CID 19175841
2-benzoyl-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3951064
(E)-2-(4-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126366484
2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-methoxypropyl)prop-2-enamide
CID 3838575
(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 94851458

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate?
The IUPAC name of methyl 3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate (CID 4778396) is methyl 3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl 3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate?
The canonical SMILES for methyl 3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate is COC(=O)C(C#N)=Cc1ccccc1OCc1ccccc1Cl.
What is the InChIKey of methyl 3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate?
The InChIKey is VXAPTIIVEQXBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3/c1-22-18(21)15(11-20)10-13-6-3-5-9-17(13)23-12-14-7-2-4-8-16(14)19/h2-10H,12H2,1H3.
What are the key properties of methyl 3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate?
methyl 3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate has a molecular weight of 327.77 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 4778396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).