(Z)-3-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide

C29H21Cl2N3O5 — CID 75409137

IUPAC(Z)-3-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCc1cccc2ccccc12
InChIInChI=1S/C29H21Cl2N3O5/c1-2-38-27-14-18(12-21(16-32)29(35)33-26-11-10-22(34(36)37)15-24(26)30)13-25(31)28(27)39-17-20-8-5-7-19-6-3-4-9-23(19)20/h3-15H,2,17H2,1H3,(H,33,35)/b21-12-
InChIKeySWKTTXYTEIULFX-MTJSOVHGSA-N
MW562.41 g/mol
LogP7.58
Rot. Bonds9

About (Z)-3-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide

(Z)-3-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide (PubChem CID 75409137) has the molecular formula C29H21Cl2N3O5 and a molecular weight of 562.41 g/mol. Its IUPAC name is (Z)-3-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
PubChem CID75409137
Molecular FormulaC29H21Cl2N3O5
Molecular Weight562.41 g/mol
Exact Mass561.09
IUPAC Name(Z)-3-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCc1cccc2ccccc12
InChIInChI=1S/C29H21Cl2N3O5/c1-2-38-27-14-18(12-21(16-32)29(35)33-26-11-10-22(34(36)37)15-24(26)30)13-25(31)28(27)39-17-20-8-5-7-19-6-3-4-9-23(19)20/h3-15H,2,17H2,1H3,(H,33,35)/b21-12-
InChIKeySWKTTXYTEIULFX-MTJSOVHGSA-N
XLogP7.58
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.41
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 3687756
(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 98079576
(Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 18531068
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 124602627
3-(3-bromo-4,5-diethoxyphenyl)-N-(2-bromo-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 3134687
N-[(Z)-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126391937
2-[[2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid
CID 3944064
(E)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 21234560
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 6007822
(E)-N-(2-chlorophenyl)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]prop-2-enamide
CID 126089896
2-[[2-chloro-4-[2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzonitrile
CID 2951686
(E)-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 1494550

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide (CID 75409137) is (Z)-3-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCc1cccc2ccccc12.
What is the InChIKey of (Z)-3-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide?
The InChIKey is SWKTTXYTEIULFX-MTJSOVHGSA-N. The full InChI is InChI=1S/C29H21Cl2N3O5/c1-2-38-27-14-18(12-21(16-32)29(35)33-26-11-10-22(34(36)37)15-24(26)30)13-25(31)28(27)39-17-20-8-5-7-19-6-3-4-9-23(19)20/h3-15H,2,17H2,1H3,(H,33,35)/b21-12-.
What are the key properties of (Z)-3-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide?
(Z)-3-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide has a molecular weight of 562.41 g/mol, XLogP of 7.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 75409137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).