4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-N-propan-2-ylbenzamide

C18H19ClN2O3 — CID 76884685

IUPAC4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-N-propan-2-ylbenzamide
SMILESCc1ccc(C=CC(=O)Nc2cc(Cl)ccc2C(=O)NC(C)C)o1
InChIInChI=1S/C18H19ClN2O3/c1-11(2)20-18(23)15-8-5-13(19)10-16(15)21-17(22)9-7-14-6-4-12(3)24-14/h4-11H,1-3H3,(H,20,23)(H,21,22)
InChIKeyFOHULOWNFGRHBX-UHFFFAOYSA-N
MW346.81 g/mol
LogP4.03
Rot. Bonds5

About 4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-N-propan-2-ylbenzamide

4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-N-propan-2-ylbenzamide (PubChem CID 76884685) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is 4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-N-propan-2-ylbenzamide
PubChem CID76884685
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-N-propan-2-ylbenzamide
SMILESCc1ccc(C=CC(=O)Nc2cc(Cl)ccc2C(=O)NC(C)C)o1
InChIInChI=1S/C18H19ClN2O3/c1-11(2)20-18(23)15-8-5-13(19)10-16(15)21-17(22)9-7-14-6-4-12(3)24-14/h4-11H,1-3H3,(H,20,23)(H,21,22)
InChIKeyFOHULOWNFGRHBX-UHFFFAOYSA-N
XLogP4.03
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 54.03
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

methyl 4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]benzoate
CID 53457544
(E)-N-(3,5-dichlorophenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 923459
2,5-dichloro-N'-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]benzohydrazide
CID 26891412
(E)-3-(5-methylfuran-2-yl)-N-[2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enamide
CID 1291262
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 42902660
N-(3-chloro-4-fluorophenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 896719
N-[(2,4-dichlorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 3384334
2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 55874184
N-(4,5-dimethoxy-2-methylphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 75618524
4-chloro-2-[(4-fluorobenzoyl)amino]-N-propan-2-ylbenzamide
CID 24662064
3-(5-methylfuran-2-yl)-N-(1H-pyrazol-5-yl)prop-2-enamide
CID 61393608
(E)-3-(5-bromofuran-2-yl)-N-(4-chloro-2-methylphenyl)prop-2-enamide
CID 2309603

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-N-propan-2-ylbenzamide?
The IUPAC name of 4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-N-propan-2-ylbenzamide (CID 76884685) is 4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-N-propan-2-ylbenzamide is Cc1ccc(C=CC(=O)Nc2cc(Cl)ccc2C(=O)NC(C)C)o1.
What is the InChIKey of 4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-N-propan-2-ylbenzamide?
The InChIKey is FOHULOWNFGRHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-11(2)20-18(23)15-8-5-13(19)10-16(15)21-17(22)9-7-14-6-4-12(3)24-14/h4-11H,1-3H3,(H,20,23)(H,21,22).
What are the key properties of 4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-N-propan-2-ylbenzamide?
4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-N-propan-2-ylbenzamide has a molecular weight of 346.81 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 76884685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).