(2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide

C29H30Cl2FN3O4 — CID 126026297

IUPAC(2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide
SMILESCC(C)C[C@@H](NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl)C(=O)N/N=C\c1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C29H30Cl2FN3O4/c1-18(2)14-26(34-28(36)19(3)39-27-13-8-22(30)15-25(27)31)29(37)35-33-16-20-6-11-24(12-7-20)38-17-21-4-9-23(32)10-5-21/h4-13,15-16,18-19,26H,14,17H2,1-3H3,(H,34,36)(H,35,37)/b33-16-/t19-,26-/m1/s1
InChIKeyWTWZIDBUJIHZMD-FKKOXTITSA-N
MW574.48 g/mol
LogP6.16
Rot. Bonds12

About (2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide

(2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide (PubChem CID 126026297) has the molecular formula C29H30Cl2FN3O4 and a molecular weight of 574.48 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide
PubChem CID126026297
Molecular FormulaC29H30Cl2FN3O4
Molecular Weight574.48 g/mol
Exact Mass573.16
IUPAC Name(2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide
SMILESCC(C)C[C@@H](NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl)C(=O)N/N=C\c1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C29H30Cl2FN3O4/c1-18(2)14-26(34-28(36)19(3)39-27-13-8-22(30)15-25(27)31)29(37)35-33-16-20-6-11-24(12-7-20)38-17-21-4-9-23(32)10-5-21/h4-13,15-16,18-19,26H,14,17H2,1-3H3,(H,34,36)(H,35,37)/b33-16-/t19-,26-/m1/s1
InChIKeyWTWZIDBUJIHZMD-FKKOXTITSA-N
XLogP6.16
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.48
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenoxy)-N-[(4-phenylmethoxyphenyl)methylideneamino]propanamide
CID 3295271
4-[(Z)-[[(2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoic acid
CID 126024150
(2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide
CID 126021706
(2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide
CID 126024856
4-chloro-N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 3599501
(2R)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenoxypropanamide
CID 7275620
(2S)-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanamide
CID 126019958
4-chloro-N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 4314856
(2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide
CID 126020090
4-chloro-N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 5109361
[4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 3481397
(2S)-2-(4-chlorophenoxy)-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propanamide
CID 6896991

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide?
The IUPAC name of (2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide (CID 126026297) is (2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide?
The canonical SMILES for (2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide is CC(C)C[C@@H](NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl)C(=O)N/N=C\c1ccc(OCc2ccc(F)cc2)cc1.
What is the InChIKey of (2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide?
The InChIKey is WTWZIDBUJIHZMD-FKKOXTITSA-N. The full InChI is InChI=1S/C29H30Cl2FN3O4/c1-18(2)14-26(34-28(36)19(3)39-27-13-8-22(30)15-25(27)31)29(37)35-33-16-20-6-11-24(12-7-20)38-17-21-4-9-23(32)10-5-21/h4-13,15-16,18-19,26H,14,17H2,1-3H3,(H,34,36)(H,35,37)/b33-16-/t19-,26-/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide?
(2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide has a molecular weight of 574.48 g/mol, XLogP of 6.16, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide is sourced from PubChem (CID 126026297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).