3-(6-chloro-2H-chromen-3-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide

C18H20ClNO3 — CID 111471268

IUPAC3-(6-chloro-2H-chromen-3-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
SMILESO=C(C=CC1=Cc2cc(Cl)ccc2OC1)NCC1CCCC1O
InChIInChI=1S/C18H20ClNO3/c19-15-5-6-17-14(9-15)8-12(11-23-17)4-7-18(22)20-10-13-2-1-3-16(13)21/h4-9,13,16,21H,1-3,10-11H2,(H,20,22)
InChIKeyDNRXQUXGPWXGMX-UHFFFAOYSA-N
MW333.81 g/mol
LogP2.95
Rot. Bonds4

About 3-(6-chloro-2H-chromen-3-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide

3-(6-chloro-2H-chromen-3-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide (PubChem CID 111471268) has the molecular formula C18H20ClNO3 and a molecular weight of 333.81 g/mol. Its IUPAC name is 3-(6-chloro-2H-chromen-3-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(6-chloro-2H-chromen-3-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
PubChem CID111471268
Molecular FormulaC18H20ClNO3
Molecular Weight333.81 g/mol
Exact Mass333.11
IUPAC Name3-(6-chloro-2H-chromen-3-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
SMILESO=C(C=CC1=Cc2cc(Cl)ccc2OC1)NCC1CCCC1O
InChIInChI=1S/C18H20ClNO3/c19-15-5-6-17-14(9-15)8-12(11-23-17)4-7-18(22)20-10-13-2-1-3-16(13)21/h4-9,13,16,21H,1-3,10-11H2,(H,20,22)
InChIKeyDNRXQUXGPWXGMX-UHFFFAOYSA-N
XLogP2.95
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.81
LogP ≤ 52.95
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-(6-chloro-2H-chromen-3-yl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide
CID 126800725
2-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 134025055
2-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]benzamide
CID 9399460
(E)-N-(2-acetamido-5-bromophenyl)-3-(6-chloro-2H-chromen-3-yl)prop-2-enamide
CID 60621212
(E)-1-(2-bromophenyl)-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one
CID 46192581
3-(2,6-dichlorophenyl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77125042
3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-N,N-diethylbenzamide
CID 26787994
(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
N-[4-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55782149
3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 24614186
3-(2-chloro-6-fluorophenyl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77125023

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2H-chromen-3-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide?
The IUPAC name of 3-(6-chloro-2H-chromen-3-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide (CID 111471268) is 3-(6-chloro-2H-chromen-3-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(6-chloro-2H-chromen-3-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide?
The canonical SMILES for 3-(6-chloro-2H-chromen-3-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide is O=C(C=CC1=Cc2cc(Cl)ccc2OC1)NCC1CCCC1O.
What is the InChIKey of 3-(6-chloro-2H-chromen-3-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide?
The InChIKey is DNRXQUXGPWXGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3/c19-15-5-6-17-14(9-15)8-12(11-23-17)4-7-18(22)20-10-13-2-1-3-16(13)21/h4-9,13,16,21H,1-3,10-11H2,(H,20,22).
What are the key properties of 3-(6-chloro-2H-chromen-3-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide?
3-(6-chloro-2H-chromen-3-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide has a molecular weight of 333.81 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2H-chromen-3-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide is sourced from PubChem (CID 111471268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).