3-(3,5-dichloro-2-methoxyphenyl)-N-(1,2-dihydroacenaphthylen-5-yl)prop-2-enamide

C22H17Cl2NO2 — CID 3922854

IUPAC3-(3,5-dichloro-2-methoxyphenyl)-N-(1,2-dihydroacenaphthylen-5-yl)prop-2-enamide
SMILESCOc1c(Cl)cc(Cl)cc1C=CC(=O)Nc1ccc2c3c(cccc13)CC2
InChIInChI=1S/C22H17Cl2NO2/c1-27-22-15(11-16(23)12-18(22)24)8-10-20(26)25-19-9-7-14-6-5-13-3-2-4-17(19)21(13)14/h2-4,7-12H,5-6H2,1H3,(H,25,26)
InChIKeyFVPHXQTXISNXTP-UHFFFAOYSA-N
MW398.29 g/mol
LogP5.91
Rot. Bonds4

About 3-(3,5-dichloro-2-methoxyphenyl)-N-(1,2-dihydroacenaphthylen-5-yl)prop-2-enamide

3-(3,5-dichloro-2-methoxyphenyl)-N-(1,2-dihydroacenaphthylen-5-yl)prop-2-enamide (PubChem CID 3922854) has the molecular formula C22H17Cl2NO2 and a molecular weight of 398.29 g/mol. Its IUPAC name is 3-(3,5-dichloro-2-methoxyphenyl)-N-(1,2-dihydroacenaphthylen-5-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(3,5-dichloro-2-methoxyphenyl)-N-(1,2-dihydroacenaphthylen-5-yl)prop-2-enamide
PubChem CID3922854
Molecular FormulaC22H17Cl2NO2
Molecular Weight398.29 g/mol
Exact Mass397.06
IUPAC Name3-(3,5-dichloro-2-methoxyphenyl)-N-(1,2-dihydroacenaphthylen-5-yl)prop-2-enamide
SMILESCOc1c(Cl)cc(Cl)cc1C=CC(=O)Nc1ccc2c3c(cccc13)CC2
InChIInChI=1S/C22H17Cl2NO2/c1-27-22-15(11-16(23)12-18(22)24)8-10-20(26)25-19-9-7-14-6-5-13-3-2-4-17(19)21(13)14/h2-4,7-12H,5-6H2,1H3,(H,25,26)
InChIKeyFVPHXQTXISNXTP-UHFFFAOYSA-N
XLogP5.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.29
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dichloro-2-methoxyphenyl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 4004961
methyl 2-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]benzoate
CID 4203326
N-(5-chloro-2-methoxyphenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1421848
(E)-N-(4-bromo-2-methylphenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1397404
N-(3-acetylphenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1422060
3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 3543434
N-(4-bromophenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1395964
(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide
CID 6147507
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 4619915
3-chloro-N-[3-[[(E)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 2066848
(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-phenylbenzotriazol-5-yl)prop-2-enamide
CID 1395089
3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 1421909

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-2-methoxyphenyl)-N-(1,2-dihydroacenaphthylen-5-yl)prop-2-enamide?
The IUPAC name of 3-(3,5-dichloro-2-methoxyphenyl)-N-(1,2-dihydroacenaphthylen-5-yl)prop-2-enamide (CID 3922854) is 3-(3,5-dichloro-2-methoxyphenyl)-N-(1,2-dihydroacenaphthylen-5-yl)prop-2-enamide.
What is the SMILES notation for 3-(3,5-dichloro-2-methoxyphenyl)-N-(1,2-dihydroacenaphthylen-5-yl)prop-2-enamide?
The canonical SMILES for 3-(3,5-dichloro-2-methoxyphenyl)-N-(1,2-dihydroacenaphthylen-5-yl)prop-2-enamide is COc1c(Cl)cc(Cl)cc1C=CC(=O)Nc1ccc2c3c(cccc13)CC2.
What is the InChIKey of 3-(3,5-dichloro-2-methoxyphenyl)-N-(1,2-dihydroacenaphthylen-5-yl)prop-2-enamide?
The InChIKey is FVPHXQTXISNXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NO2/c1-27-22-15(11-16(23)12-18(22)24)8-10-20(26)25-19-9-7-14-6-5-13-3-2-4-17(19)21(13)14/h2-4,7-12H,5-6H2,1H3,(H,25,26).
What are the key properties of 3-(3,5-dichloro-2-methoxyphenyl)-N-(1,2-dihydroacenaphthylen-5-yl)prop-2-enamide?
3-(3,5-dichloro-2-methoxyphenyl)-N-(1,2-dihydroacenaphthylen-5-yl)prop-2-enamide has a molecular weight of 398.29 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-2-methoxyphenyl)-N-(1,2-dihydroacenaphthylen-5-yl)prop-2-enamide is sourced from PubChem (CID 3922854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).