ethyl 3-[2-chloro-5-(tetradecanoylamino)anilino]-3-ethoxy-2-(2-oxo-1-pyridinyl)prop-2-enoate

C32H46ClN3O5 — CID 70582883

IUPACethyl 3-[2-chloro-5-(tetradecanoylamino)anilino]-3-ethoxy-2-(2-oxo-1-pyridinyl)prop-2-enoate
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(NC(OCC)=C(C(=O)OCC)n2ccccc2=O)c1
InChIInChI=1S/C32H46ClN3O5/c1-4-7-8-9-10-11-12-13-14-15-16-19-28(37)34-25-21-22-26(33)27(24-25)35-31(40-5-2)30(32(39)41-6-3)36-23-18-17-20-29(36)38/h17-18,20-24,35H,4-16,19H2,1-3H3,(H,34,37)
InChIKeyGGGVVTSDKSPHFQ-UHFFFAOYSA-N
MW588.19 g/mol
LogP7.98
Rot. Bonds20

About ethyl 3-[2-chloro-5-(tetradecanoylamino)anilino]-3-ethoxy-2-(2-oxo-1-pyridinyl)prop-2-enoate

ethyl 3-[2-chloro-5-(tetradecanoylamino)anilino]-3-ethoxy-2-(2-oxo-1-pyridinyl)prop-2-enoate (PubChem CID 70582883) has the molecular formula C32H46ClN3O5 and a molecular weight of 588.19 g/mol. Its IUPAC name is ethyl 3-[2-chloro-5-(tetradecanoylamino)anilino]-3-ethoxy-2-(2-oxo-1-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-chloro-5-(tetradecanoylamino)anilino]-3-ethoxy-2-(2-oxo-1-pyridinyl)prop-2-enoate
PubChem CID70582883
Molecular FormulaC32H46ClN3O5
Molecular Weight588.19 g/mol
Exact Mass587.31
IUPAC Nameethyl 3-[2-chloro-5-(tetradecanoylamino)anilino]-3-ethoxy-2-(2-oxo-1-pyridinyl)prop-2-enoate
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(NC(OCC)=C(C(=O)OCC)n2ccccc2=O)c1
InChIInChI=1S/C32H46ClN3O5/c1-4-7-8-9-10-11-12-13-14-15-16-19-28(37)34-25-21-22-26(33)27(24-25)35-31(40-5-2)30(32(39)41-6-3)36-23-18-17-20-29(36)38/h17-18,20-24,35H,4-16,19H2,1-3H3,(H,34,37)
InChIKeyGGGVVTSDKSPHFQ-UHFFFAOYSA-N
XLogP7.98
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.19
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-acetamido-2-chlorophenyl)octanamide
CID 60538690
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CID 54261435
ethyl 4-chloro-5-[2-chloro-5-(tetradecanoylamino)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)pyrazole-1-carboxylate
CID 21394040
N-(3-amino-4-chlorophenyl)decanamide
CID 65447970
N-[3-(4-aminobutanoylamino)-4-chlorophenyl]pentanamide
CID 39193099
N-[4-chloro-3-[[2-(hexadecylamino)acetyl]amino]phenyl]butanamide
CID 54808683
N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]heptanamide
CID 114753355
N-[3-(3-aminopropanoylamino)-4-chlorophenyl]butanamide
CID 82034391
3-amino-N-[2-chloro-5-(propanoylamino)phenyl]propanamide
CID 43701444
N-(2,5-dichlorophenyl)heptanamide
CID 3294645
(Z)-N-[4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]phenyl]octadec-9-enamide
CID 87951677
N-(2-chlorophenyl)octanamide
CID 2292983

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-chloro-5-(tetradecanoylamino)anilino]-3-ethoxy-2-(2-oxo-1-pyridinyl)prop-2-enoate?
The IUPAC name of ethyl 3-[2-chloro-5-(tetradecanoylamino)anilino]-3-ethoxy-2-(2-oxo-1-pyridinyl)prop-2-enoate (CID 70582883) is ethyl 3-[2-chloro-5-(tetradecanoylamino)anilino]-3-ethoxy-2-(2-oxo-1-pyridinyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-[2-chloro-5-(tetradecanoylamino)anilino]-3-ethoxy-2-(2-oxo-1-pyridinyl)prop-2-enoate?
The canonical SMILES for ethyl 3-[2-chloro-5-(tetradecanoylamino)anilino]-3-ethoxy-2-(2-oxo-1-pyridinyl)prop-2-enoate is CCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(NC(OCC)=C(C(=O)OCC)n2ccccc2=O)c1.
What is the InChIKey of ethyl 3-[2-chloro-5-(tetradecanoylamino)anilino]-3-ethoxy-2-(2-oxo-1-pyridinyl)prop-2-enoate?
The InChIKey is GGGVVTSDKSPHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46ClN3O5/c1-4-7-8-9-10-11-12-13-14-15-16-19-28(37)34-25-21-22-26(33)27(24-25)35-31(40-5-2)30(32(39)41-6-3)36-23-18-17-20-29(36)38/h17-18,20-24,35H,4-16,19H2,1-3H3,(H,34,37).
What are the key properties of ethyl 3-[2-chloro-5-(tetradecanoylamino)anilino]-3-ethoxy-2-(2-oxo-1-pyridinyl)prop-2-enoate?
ethyl 3-[2-chloro-5-(tetradecanoylamino)anilino]-3-ethoxy-2-(2-oxo-1-pyridinyl)prop-2-enoate has a molecular weight of 588.19 g/mol, XLogP of 7.98, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-chloro-5-(tetradecanoylamino)anilino]-3-ethoxy-2-(2-oxo-1-pyridinyl)prop-2-enoate is sourced from PubChem (CID 70582883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).