N-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide

C28H27Cl2N3O5 — CID 126328290

IUPACN-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Cl)c2)cc1OCC
InChIInChI=1S/C28H27Cl2N3O5/c1-4-12-37-25-11-8-20(14-26(25)36-5-2)28(35)33-31-16-19-7-10-24(23(30)13-19)38-17-27(34)32-21-9-6-18(3)22(29)15-21/h4,6-11,13-16H,1,5,12,17H2,2-3H3,(H,32,34)(H,33,35)/b31-16+
InChIKeyKTOPLFPBHHMIRD-WCMJOSRZSA-N
MW556.45 g/mol
LogP6.05
Rot. Bonds12

About N-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide

N-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide (PubChem CID 126328290) has the molecular formula C28H27Cl2N3O5 and a molecular weight of 556.45 g/mol. Its IUPAC name is N-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
PubChem CID126328290
Molecular FormulaC28H27Cl2N3O5
Molecular Weight556.45 g/mol
Exact Mass555.13
IUPAC NameN-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Cl)c2)cc1OCC
InChIInChI=1S/C28H27Cl2N3O5/c1-4-12-37-25-11-8-20(14-26(25)36-5-2)28(35)33-31-16-19-7-10-24(23(30)13-19)38-17-27(34)32-21-9-6-18(3)22(29)15-21/h4,6-11,13-16H,1,5,12,17H2,2-3H3,(H,32,34)(H,33,35)/b31-16+
InChIKeyKTOPLFPBHHMIRD-WCMJOSRZSA-N
XLogP6.05
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.45
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126315956
N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126308714
N-[(E)-[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126318595
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126319051
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126331769
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126319509
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126341447
N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 137143665
N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126309260
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126269635
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126316222
2-[4-[(Z)-[(3-chloro-4-methylbenzoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 126059964

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide?
The IUPAC name of N-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide (CID 126328290) is N-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide.
What is the SMILES notation for N-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide?
The canonical SMILES for N-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Cl)c2)cc1OCC.
What is the InChIKey of N-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide?
The InChIKey is KTOPLFPBHHMIRD-WCMJOSRZSA-N. The full InChI is InChI=1S/C28H27Cl2N3O5/c1-4-12-37-25-11-8-20(14-26(25)36-5-2)28(35)33-31-16-19-7-10-24(23(30)13-19)38-17-27(34)32-21-9-6-18(3)22(29)15-21/h4,6-11,13-16H,1,5,12,17H2,2-3H3,(H,32,34)(H,33,35)/b31-16+.
What are the key properties of N-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide?
N-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide has a molecular weight of 556.45 g/mol, XLogP of 6.05, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide is sourced from PubChem (CID 126328290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).