(Z)-N-[4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]phenyl]octadec-9-enamide

C31H49ClN2O3 — CID 87951677

IUPAC(Z)-N-[4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]phenyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Nc1ccc(Cl)c(NC(=O)CC(=O)C(C)(C)C)c1
InChIInChI=1S/C31H49ClN2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(36)33-25-21-22-26(32)27(23-25)34-30(37)24-28(35)31(2,3)4/h12-13,21-23H,5-11,14-20,24H2,1-4H3,(H,33,36)(H,34,37)/b13-12-
InChIKeyATYHGFQYOBSMRC-SEYXRHQNSA-N
MW533.20 g/mol
LogP9.26
Rot. Bonds19

About (Z)-N-[4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]phenyl]octadec-9-enamide

(Z)-N-[4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]phenyl]octadec-9-enamide (PubChem CID 87951677) has the molecular formula C31H49ClN2O3 and a molecular weight of 533.20 g/mol. Its IUPAC name is (Z)-N-[4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]phenyl]octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]phenyl]octadec-9-enamide
PubChem CID87951677
Molecular FormulaC31H49ClN2O3
Molecular Weight533.20 g/mol
Exact Mass532.34
IUPAC Name(Z)-N-[4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]phenyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Nc1ccc(Cl)c(NC(=O)CC(=O)C(C)(C)C)c1
InChIInChI=1S/C31H49ClN2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(36)33-25-21-22-26(32)27(23-25)34-30(37)24-28(35)31(2,3)4/h12-13,21-23H,5-11,14-20,24H2,1-4H3,(H,33,36)(H,34,37)/b13-12-
InChIKeyATYHGFQYOBSMRC-SEYXRHQNSA-N
XLogP9.26
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.20
LogP ≤ 59.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-acetamido-2-chlorophenyl)octanamide
CID 60538690
N-[3-(4-aminobutanoylamino)-4-chlorophenyl]pentanamide
CID 39193099
N-[4-chloro-3-[[2-(hexadecylamino)acetyl]amino]phenyl]butanamide
CID 54808683
N-(2,5-dichlorophenyl)heptanamide
CID 3294645
N-(3-amino-4-chlorophenyl)decanamide
CID 65447970
N-(2,5-dichlorophenyl)hexanamide
CID 5055577
(Z)-N-phenyloctadec-9-enamide
CID 5354590
N-phenyldocos-13-enamide
CID 54224492
N-[3-[[2-(4-acetamidoanilino)acetyl]amino]-4-chlorophenyl]butanamide
CID 54809248
N-(4-bromo-3-chlorophenyl)decanamide
CID 107620607
N-[3-(3-aminopropanoylamino)-4-chlorophenyl]butanamide
CID 82034391
N-[4-nitro-3-(octanoylamino)phenyl]octanamide
CID 3518241

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]phenyl]octadec-9-enamide?
The IUPAC name of (Z)-N-[4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]phenyl]octadec-9-enamide (CID 87951677) is (Z)-N-[4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]phenyl]octadec-9-enamide.
What is the SMILES notation for (Z)-N-[4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]phenyl]octadec-9-enamide?
The canonical SMILES for (Z)-N-[4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]phenyl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)Nc1ccc(Cl)c(NC(=O)CC(=O)C(C)(C)C)c1.
What is the InChIKey of (Z)-N-[4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]phenyl]octadec-9-enamide?
The InChIKey is ATYHGFQYOBSMRC-SEYXRHQNSA-N. The full InChI is InChI=1S/C31H49ClN2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(36)33-25-21-22-26(32)27(23-25)34-30(37)24-28(35)31(2,3)4/h12-13,21-23H,5-11,14-20,24H2,1-4H3,(H,33,36)(H,34,37)/b13-12-.
What are the key properties of (Z)-N-[4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]phenyl]octadec-9-enamide?
(Z)-N-[4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]phenyl]octadec-9-enamide has a molecular weight of 533.20 g/mol, XLogP of 9.26, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]phenyl]octadec-9-enamide is sourced from PubChem (CID 87951677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).