(Z)-N-(2-chloro-4-nitrophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enamide

C23H13Cl2I2N3O4 — CID 99690378

IUPAC(Z)-N-(2-chloro-4-nitrophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/c1cc(I)c(OCc2ccc(Cl)cc2)c(I)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C23H13Cl2I2N3O4/c24-16-3-1-13(2-4-16)12-34-22-19(26)8-14(9-20(22)27)7-15(11-28)23(31)29-21-6-5-17(30(32)33)10-18(21)25/h1-10H,12H2,(H,29,31)/b15-7-
InChIKeyFYGJEVHAMUNMDP-CHHVJCJISA-N
MW720.09 g/mol
LogP7.24
Rot. Bonds7

About (Z)-N-(2-chloro-4-nitrophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enamide

(Z)-N-(2-chloro-4-nitrophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enamide (PubChem CID 99690378) has the molecular formula C23H13Cl2I2N3O4 and a molecular weight of 720.09 g/mol. Its IUPAC name is (Z)-N-(2-chloro-4-nitrophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2-chloro-4-nitrophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enamide
PubChem CID99690378
Molecular FormulaC23H13Cl2I2N3O4
Molecular Weight720.09 g/mol
Exact Mass718.84
IUPAC Name(Z)-N-(2-chloro-4-nitrophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/c1cc(I)c(OCc2ccc(Cl)cc2)c(I)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C23H13Cl2I2N3O4/c24-16-3-1-13(2-4-16)12-34-22-19(26)8-14(9-20(22)27)7-15(11-28)23(31)29-21-6-5-17(30(32)33)10-18(21)25/h1-10H,12H2,(H,29,31)/b15-7-
InChIKeyFYGJEVHAMUNMDP-CHHVJCJISA-N
XLogP7.24
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.09
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126006558
(E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 6269944
N-(2-bromo-4-nitrophenyl)-2-cyano-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enamide
CID 4658003
3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 4667613
3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3275049
(Z)-2-cyano-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126393186
4-[[4-[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126007580
(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 75409174
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 124602627
(Z)-3-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 75409125
3-[[(Z)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 99693619
(Z)-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534579

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-chloro-4-nitrophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-(2-chloro-4-nitrophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enamide (CID 99690378) is (Z)-N-(2-chloro-4-nitrophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(2-chloro-4-nitrophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(2-chloro-4-nitrophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enamide is N#C/C(=C/c1cc(I)c(OCc2ccc(Cl)cc2)c(I)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of (Z)-N-(2-chloro-4-nitrophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enamide?
The InChIKey is FYGJEVHAMUNMDP-CHHVJCJISA-N. The full InChI is InChI=1S/C23H13Cl2I2N3O4/c24-16-3-1-13(2-4-16)12-34-22-19(26)8-14(9-20(22)27)7-15(11-28)23(31)29-21-6-5-17(30(32)33)10-18(21)25/h1-10H,12H2,(H,29,31)/b15-7-.
What are the key properties of (Z)-N-(2-chloro-4-nitrophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enamide?
(Z)-N-(2-chloro-4-nitrophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enamide has a molecular weight of 720.09 g/mol, XLogP of 7.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-chloro-4-nitrophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 99690378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).