(E)-3-(3-chloro-4-methylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide

C15H18ClNO3 — CID 103849541

IUPAC(E)-3-(3-chloro-4-methylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCC2(O)CCOC2)cc1Cl
InChIInChI=1S/C15H18ClNO3/c1-11-2-3-12(8-13(11)16)4-5-14(18)17-9-15(19)6-7-20-10-15/h2-5,8,19H,6-7,9-10H2,1H3,(H,17,18)/b5-4+
InChIKeyWMJNPCMYXXNIDP-SNAWJCMRSA-N
MW295.77 g/mol
LogP1.93
Rot. Bonds4

About (E)-3-(3-chloro-4-methylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide

(E)-3-(3-chloro-4-methylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide (PubChem CID 103849541) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-methylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-methylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
PubChem CID103849541
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name(E)-3-(3-chloro-4-methylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCC2(O)CCOC2)cc1Cl
InChIInChI=1S/C15H18ClNO3/c1-11-2-3-12(8-13(11)16)4-5-14(18)17-9-15(19)6-7-20-10-15/h2-5,8,19H,6-7,9-10H2,1H3,(H,17,18)/b5-4+
InChIKeyWMJNPCMYXXNIDP-SNAWJCMRSA-N
XLogP1.93
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloro-4-methylphenyl)-N-[(1-hydroxycyclohexyl)methyl]prop-2-enamide
CID 77054081
(E)-N-[(3-hydroxyoxolan-3-yl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 104709117
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
CID 103849127
(E)-3-(2,4-dimethylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
CID 103849225
(E)-3-(2-chlorophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
CID 103848739
(E)-N-[(3-hydroxyoxolan-3-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 103849455
3-(3-chloro-4-methylphenyl)-N-ethylprop-2-enamide
CID 73014365
3-(3,4-dichlorophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77022002
(E)-N-(2-amino-2-oxoethyl)-3-(3-chloro-4-methylphenyl)prop-2-enamide
CID 9296462
3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzamide
CID 79040021
(E)-3-(3-bromophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide
CID 79039444
1-(3-chloro-4-methylphenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 78929604

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-methylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4-methylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide (CID 103849541) is (E)-3-(3-chloro-4-methylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4-methylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4-methylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide is Cc1ccc(/C=C/C(=O)NCC2(O)CCOC2)cc1Cl.
What is the InChIKey of (E)-3-(3-chloro-4-methylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide?
The InChIKey is WMJNPCMYXXNIDP-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-11-2-3-12(8-13(11)16)4-5-14(18)17-9-15(19)6-7-20-10-15/h2-5,8,19H,6-7,9-10H2,1H3,(H,17,18)/b5-4+.
What are the key properties of (E)-3-(3-chloro-4-methylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide?
(E)-3-(3-chloro-4-methylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide has a molecular weight of 295.77 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-methylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 103849541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).