N,N'-bis(5-chloro-2-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]propanediamide

C25H22Cl2N2O6 — CID 4844436

IUPACN,N'-bis(5-chloro-2-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]propanediamide
SMILESCOc1cc(C=C(C(=O)Nc2cc(Cl)ccc2OC)C(=O)Nc2cc(Cl)ccc2OC)ccc1O
InChIInChI=1S/C25H22Cl2N2O6/c1-33-21-8-5-15(26)12-18(21)28-24(31)17(10-14-4-7-20(30)23(11-14)35-3)25(32)29-19-13-16(27)6-9-22(19)34-2/h4-13,30H,1-3H3,(H,28,31)(H,29,32)
InChIKeyZXBBQMHIDIOJCW-UHFFFAOYSA-N
MW517.37 g/mol
LogP5.39
Rot. Bonds8

About N,N'-bis(5-chloro-2-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]propanediamide

N,N'-bis(5-chloro-2-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]propanediamide (PubChem CID 4844436) has the molecular formula C25H22Cl2N2O6 and a molecular weight of 517.37 g/mol. Its IUPAC name is N,N'-bis(5-chloro-2-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]propanediamide.

Molecular Properties

Compound NameN,N'-bis(5-chloro-2-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]propanediamide
PubChem CID4844436
Molecular FormulaC25H22Cl2N2O6
Molecular Weight517.37 g/mol
Exact Mass516.09
IUPAC NameN,N'-bis(5-chloro-2-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]propanediamide
SMILESCOc1cc(C=C(C(=O)Nc2cc(Cl)ccc2OC)C(=O)Nc2cc(Cl)ccc2OC)ccc1O
InChIInChI=1S/C25H22Cl2N2O6/c1-33-21-8-5-15(26)12-18(21)28-24(31)17(10-14-4-7-20(30)23(11-14)35-3)25(32)29-19-13-16(27)6-9-22(19)34-2/h4-13,30H,1-3H3,(H,28,31)(H,29,32)
InChIKeyZXBBQMHIDIOJCW-UHFFFAOYSA-N
XLogP5.39
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.37
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloro-2-methoxyanilino)-2-oxoacetate
CID 2300901
(E)-N-(5-chloro-2-methylphenyl)-3-(3,4-dimethoxyphenyl)-2-methylprop-2-enamide
CID 84575680
N-(4-chloro-2,5-dimethoxyphenyl)-N'-(5-chloro-2-methoxyphenyl)oxamide
CID 108502302
N-(5-chloro-2-methoxyphenyl)-2,3-diphenylprop-2-enamide
CID 5085648
N,N'-bis(2-chlorophenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]propanediamide
CID 35719335
(Z)-2-(2,5-dichlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 83955246
(E)-2-[(4-chlorobenzoyl)amino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 7137602
N'-(5-chloro-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)oxamide
CID 45000696
4-chloro-N-(5-chloro-2-methoxyphenyl)-2-hydroxybenzamide
CID 29286691
2-chloro-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 165355248
N-(5-chloro-2-methoxyphenyl)-N'-(2,6-difluorophenyl)oxamide
CID 108502213
(1E,6E)-1-(4-chlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554597

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(5-chloro-2-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]propanediamide?
The IUPAC name of N,N'-bis(5-chloro-2-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]propanediamide (CID 4844436) is N,N'-bis(5-chloro-2-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]propanediamide.
What is the SMILES notation for N,N'-bis(5-chloro-2-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]propanediamide?
The canonical SMILES for N,N'-bis(5-chloro-2-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]propanediamide is COc1cc(C=C(C(=O)Nc2cc(Cl)ccc2OC)C(=O)Nc2cc(Cl)ccc2OC)ccc1O.
What is the InChIKey of N,N'-bis(5-chloro-2-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]propanediamide?
The InChIKey is ZXBBQMHIDIOJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O6/c1-33-21-8-5-15(26)12-18(21)28-24(31)17(10-14-4-7-20(30)23(11-14)35-3)25(32)29-19-13-16(27)6-9-22(19)34-2/h4-13,30H,1-3H3,(H,28,31)(H,29,32).
What are the key properties of N,N'-bis(5-chloro-2-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]propanediamide?
N,N'-bis(5-chloro-2-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]propanediamide has a molecular weight of 517.37 g/mol, XLogP of 5.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(5-chloro-2-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]propanediamide is sourced from PubChem (CID 4844436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).