N-[3-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]acetamide

C18H16ClNO4 — CID 8858924

IUPACN-[3-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]acetamide
SMILESCOc1cc(/C=C/C(=O)c2cccc(NC(C)=O)c2)cc(Cl)c1O
InChIInChI=1S/C18H16ClNO4/c1-11(21)20-14-5-3-4-13(10-14)16(22)7-6-12-8-15(19)18(23)17(9-12)24-2/h3-10,23H,1-2H3,(H,20,21)/b7-6+
InChIKeyFRHSBLHVZHJTIU-VOTSOKGWSA-N
MW345.78 g/mol
LogP3.91
Rot. Bonds5

About N-[3-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]acetamide

N-[3-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]acetamide (PubChem CID 8858924) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is N-[3-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]acetamide
PubChem CID8858924
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC NameN-[3-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]acetamide
SMILESCOc1cc(/C=C/C(=O)c2cccc(NC(C)=O)c2)cc(Cl)c1O
InChIInChI=1S/C18H16ClNO4/c1-11(21)20-14-5-3-4-13(10-14)16(22)7-6-12-8-15(19)18(23)17(9-12)24-2/h3-10,23H,1-2H3,(H,20,21)/b7-6+
InChIKeyFRHSBLHVZHJTIU-VOTSOKGWSA-N
XLogP3.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 8858969
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 7947778
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 7946600
2,6-dichloro-N-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]benzamide
CID 11676588
N-[3-[(Z)-3-[4-[(Z)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]acetamide
CID 21159287
N-[3-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 78787133
N-[3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 8858697
N-[3-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]phenyl]acetamide
CID 52643191
N-[3-[(E)-3-(3-methylphenyl)prop-2-enoyl]phenyl]acetamide
CID 8858788
N-[3-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]acetamide
CID 14763363
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 82185234
4-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 27112248

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]acetamide?
The IUPAC name of N-[3-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]acetamide (CID 8858924) is N-[3-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]acetamide?
The canonical SMILES for N-[3-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]acetamide is COc1cc(/C=C/C(=O)c2cccc(NC(C)=O)c2)cc(Cl)c1O.
What is the InChIKey of N-[3-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]acetamide?
The InChIKey is FRHSBLHVZHJTIU-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H16ClNO4/c1-11(21)20-14-5-3-4-13(10-14)16(22)7-6-12-8-15(19)18(23)17(9-12)24-2/h3-10,23H,1-2H3,(H,20,21)/b7-6+.
What are the key properties of N-[3-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]acetamide?
N-[3-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]acetamide has a molecular weight of 345.78 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]acetamide is sourced from PubChem (CID 8858924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).