(Z)-N-carbamoyl-3-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]-2-cyanoprop-2-enamide

C18H13ClIN3O3 — CID 126233719

IUPAC(Z)-N-carbamoyl-3-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/c1ccc(OCc2ccccc2Cl)c(I)c1)C(=O)NC(N)=O
InChIInChI=1S/C18H13ClIN3O3/c19-14-4-2-1-3-12(14)10-26-16-6-5-11(8-15(16)20)7-13(9-21)17(24)23-18(22)25/h1-8H,10H2,(H3,22,23,24,25)/b13-7-
InChIKeyPTCWIVZFWHSNHW-QPEQYQDCSA-N
MW481.68 g/mol
LogP3.63
Rot. Bonds5

About (Z)-N-carbamoyl-3-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]-2-cyanoprop-2-enamide

(Z)-N-carbamoyl-3-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]-2-cyanoprop-2-enamide (PubChem CID 126233719) has the molecular formula C18H13ClIN3O3 and a molecular weight of 481.68 g/mol. Its IUPAC name is (Z)-N-carbamoyl-3-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-carbamoyl-3-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]-2-cyanoprop-2-enamide
PubChem CID126233719
Molecular FormulaC18H13ClIN3O3
Molecular Weight481.68 g/mol
Exact Mass480.97
IUPAC Name(Z)-N-carbamoyl-3-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/c1ccc(OCc2ccccc2Cl)c(I)c1)C(=O)NC(N)=O
InChIInChI=1S/C18H13ClIN3O3/c19-14-4-2-1-3-12(14)10-26-16-6-5-11(8-15(16)20)7-13(9-21)17(24)23-18(22)25/h1-8H,10H2,(H3,22,23,24,25)/b13-7-
InChIKeyPTCWIVZFWHSNHW-QPEQYQDCSA-N
XLogP3.63
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.68
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126236741
(Z)-3-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide
CID 2350381
(Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide
CID 126198064
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide
CID 124602577
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 44808213
(Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126386157
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 44808060
(Z)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126227031
(Z)-N-carbamoyl-2-cyano-3-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]prop-2-enamide
CID 126256842
(Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 98098384
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126243427
(Z)-N-carbamoyl-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 126261926

Frequently Asked Questions

What is the IUPAC name of (Z)-N-carbamoyl-3-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-carbamoyl-3-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]-2-cyanoprop-2-enamide (CID 126233719) is (Z)-N-carbamoyl-3-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-carbamoyl-3-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-carbamoyl-3-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]-2-cyanoprop-2-enamide is N#C/C(=C/c1ccc(OCc2ccccc2Cl)c(I)c1)C(=O)NC(N)=O.
What is the InChIKey of (Z)-N-carbamoyl-3-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]-2-cyanoprop-2-enamide?
The InChIKey is PTCWIVZFWHSNHW-QPEQYQDCSA-N. The full InChI is InChI=1S/C18H13ClIN3O3/c19-14-4-2-1-3-12(14)10-26-16-6-5-11(8-15(16)20)7-13(9-21)17(24)23-18(22)25/h1-8H,10H2,(H3,22,23,24,25)/b13-7-.
What are the key properties of (Z)-N-carbamoyl-3-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]-2-cyanoprop-2-enamide?
(Z)-N-carbamoyl-3-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]-2-cyanoprop-2-enamide has a molecular weight of 481.68 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-carbamoyl-3-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 126233719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).