(E)-3-(6-chloro-2H-chromen-3-yl)-N-ethyl-N-(2-hydroxyethyl)prop-2-enamide

C16H18ClNO3 — CID 110886570

IUPAC(E)-3-(6-chloro-2H-chromen-3-yl)-N-ethyl-N-(2-hydroxyethyl)prop-2-enamide
SMILESCCN(CCO)C(=O)/C=C/C1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C16H18ClNO3/c1-2-18(7-8-19)16(20)6-3-12-9-13-10-14(17)4-5-15(13)21-11-12/h3-6,9-10,19H,2,7-8,11H2,1H3/b6-3+
InChIKeyQRTLQBARXGRISY-ZZXKWVIFSA-N
MW307.78 g/mol
LogP2.51
Rot. Bonds5

About (E)-3-(6-chloro-2H-chromen-3-yl)-N-ethyl-N-(2-hydroxyethyl)prop-2-enamide

(E)-3-(6-chloro-2H-chromen-3-yl)-N-ethyl-N-(2-hydroxyethyl)prop-2-enamide (PubChem CID 110886570) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is (E)-3-(6-chloro-2H-chromen-3-yl)-N-ethyl-N-(2-hydroxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-chloro-2H-chromen-3-yl)-N-ethyl-N-(2-hydroxyethyl)prop-2-enamide
PubChem CID110886570
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name(E)-3-(6-chloro-2H-chromen-3-yl)-N-ethyl-N-(2-hydroxyethyl)prop-2-enamide
SMILESCCN(CCO)C(=O)/C=C/C1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C16H18ClNO3/c1-2-18(7-8-19)16(20)6-3-12-9-13-10-14(17)4-5-15(13)21-11-12/h3-6,9-10,19H,2,7-8,11H2,1H3/b6-3+
InChIKeyQRTLQBARXGRISY-ZZXKWVIFSA-N
XLogP2.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(6-chloro-2H-chromen-3-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 46192582
3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-N,N-diethylbenzamide
CID 26787994
6-chloro-N,N-bis(2-hydroxyethyl)-2H-chromene-3-carboxamide
CID 61234889
(E)-3-(2,4-dichlorophenyl)-N-ethyl-N-(2-hydroxyethyl)prop-2-enamide
CID 60740083
(E)-3-(6-chloro-2H-chromen-3-yl)-1-(5-methylfuran-2-yl)prop-2-en-1-one
CID 60586277
(E)-3-(6-chloro-2H-chromen-3-yl)-1-(2-fluorophenyl)prop-2-en-1-one
CID 46192447
(E)-1-(2-bromophenyl)-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one
CID 46192581
6-chloro-3-[(E)-3-phenylprop-1-enyl]-2H-chromene
CID 56655958
3-(6-chloro-2H-chromen-3-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 111471268
(E)-N-(2-acetamido-5-bromophenyl)-3-(6-chloro-2H-chromen-3-yl)prop-2-enamide
CID 60621212
2-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]benzamide
CID 9399460
(E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 9404617

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-2H-chromen-3-yl)-N-ethyl-N-(2-hydroxyethyl)prop-2-enamide?
The IUPAC name of (E)-3-(6-chloro-2H-chromen-3-yl)-N-ethyl-N-(2-hydroxyethyl)prop-2-enamide (CID 110886570) is (E)-3-(6-chloro-2H-chromen-3-yl)-N-ethyl-N-(2-hydroxyethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(6-chloro-2H-chromen-3-yl)-N-ethyl-N-(2-hydroxyethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(6-chloro-2H-chromen-3-yl)-N-ethyl-N-(2-hydroxyethyl)prop-2-enamide is CCN(CCO)C(=O)/C=C/C1=Cc2cc(Cl)ccc2OC1.
What is the InChIKey of (E)-3-(6-chloro-2H-chromen-3-yl)-N-ethyl-N-(2-hydroxyethyl)prop-2-enamide?
The InChIKey is QRTLQBARXGRISY-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-2-18(7-8-19)16(20)6-3-12-9-13-10-14(17)4-5-15(13)21-11-12/h3-6,9-10,19H,2,7-8,11H2,1H3/b6-3+.
What are the key properties of (E)-3-(6-chloro-2H-chromen-3-yl)-N-ethyl-N-(2-hydroxyethyl)prop-2-enamide?
(E)-3-(6-chloro-2H-chromen-3-yl)-N-ethyl-N-(2-hydroxyethyl)prop-2-enamide has a molecular weight of 307.78 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-2H-chromen-3-yl)-N-ethyl-N-(2-hydroxyethyl)prop-2-enamide is sourced from PubChem (CID 110886570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).