2-oxo-N-(2,4,5-trichlorophenyl)-4a,8a-dihydrochromene-3-carboxamide

C16H10Cl3NO3 — CID 3566397

IUPAC2-oxo-N-(2,4,5-trichlorophenyl)-4a,8a-dihydrochromene-3-carboxamide
SMILESO=C(Nc1cc(Cl)c(Cl)cc1Cl)C1=CC2C=CC=CC2OC1=O
InChIInChI=1S/C16H10Cl3NO3/c17-10-6-12(19)13(7-11(10)18)20-15(21)9-5-8-3-1-2-4-14(8)23-16(9)22/h1-8,14H,(H,20,21)
InChIKeyDCTJDWIKKVXDKE-UHFFFAOYSA-N
MW370.62 g/mol
LogP4.18
Rot. Bonds2

About 2-oxo-N-(2,4,5-trichlorophenyl)-4a,8a-dihydrochromene-3-carboxamide

2-oxo-N-(2,4,5-trichlorophenyl)-4a,8a-dihydrochromene-3-carboxamide (PubChem CID 3566397) has the molecular formula C16H10Cl3NO3 and a molecular weight of 370.62 g/mol. Its IUPAC name is 2-oxo-N-(2,4,5-trichlorophenyl)-4a,8a-dihydrochromene-3-carboxamide.

Molecular Properties

Compound Name2-oxo-N-(2,4,5-trichlorophenyl)-4a,8a-dihydrochromene-3-carboxamide
PubChem CID3566397
Molecular FormulaC16H10Cl3NO3
Molecular Weight370.62 g/mol
Exact Mass368.97
IUPAC Name2-oxo-N-(2,4,5-trichlorophenyl)-4a,8a-dihydrochromene-3-carboxamide
SMILESO=C(Nc1cc(Cl)c(Cl)cc1Cl)C1=CC2C=CC=CC2OC1=O
InChIInChI=1S/C16H10Cl3NO3/c17-10-6-12(19)13(7-11(10)18)20-15(21)9-5-8-3-1-2-4-14(8)23-16(9)22/h1-8,14H,(H,20,21)
InChIKeyDCTJDWIKKVXDKE-UHFFFAOYSA-N
XLogP4.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.62
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-N-(2,4,5-trichlorophenyl)benzamide
CID 17133480
3-chloro-N-(2,4,5-trichlorophenyl)benzamide
CID 854431
N-(2,4,5-trichlorophenyl)carbamoyl fluoride
CID 88834556
3-iodo-N-(2,4,5-trichlorophenyl)benzamide
CID 3408530
4-hydroxy-N-(2,4,5-trichlorophenyl)benzamide
CID 28534866
N-(2,4,5-trichlorophenyl)pyridine-4-carboxamide
CID 4098506
2-chloro-5-hydroxy-N-(2,4,5-trichlorophenyl)benzamide
CID 106501235
6-oxo-N-(2,4,5-trichlorophenyl)-1H-pyridazine-3-carboxamide
CID 103603355
4-amino-N-(2,4,5-trichlorophenyl)-1,2,5-oxadiazole-3-carboxamide
CID 55103950
5-chloro-N-(2,4,5-trichlorophenyl)pyrazine-2-carboxamide
CID 107371747
3-chloro-4-iodo-N-(2,4,5-trichlorophenyl)benzamide
CID 103220934
5,6-dichloro-N-(2,4,5-trichlorophenyl)pyridine-3-carboxamide
CID 27687750

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-(2,4,5-trichlorophenyl)-4a,8a-dihydrochromene-3-carboxamide?
The IUPAC name of 2-oxo-N-(2,4,5-trichlorophenyl)-4a,8a-dihydrochromene-3-carboxamide (CID 3566397) is 2-oxo-N-(2,4,5-trichlorophenyl)-4a,8a-dihydrochromene-3-carboxamide.
What is the SMILES notation for 2-oxo-N-(2,4,5-trichlorophenyl)-4a,8a-dihydrochromene-3-carboxamide?
The canonical SMILES for 2-oxo-N-(2,4,5-trichlorophenyl)-4a,8a-dihydrochromene-3-carboxamide is O=C(Nc1cc(Cl)c(Cl)cc1Cl)C1=CC2C=CC=CC2OC1=O.
What is the InChIKey of 2-oxo-N-(2,4,5-trichlorophenyl)-4a,8a-dihydrochromene-3-carboxamide?
The InChIKey is DCTJDWIKKVXDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3NO3/c17-10-6-12(19)13(7-11(10)18)20-15(21)9-5-8-3-1-2-4-14(8)23-16(9)22/h1-8,14H,(H,20,21).
What are the key properties of 2-oxo-N-(2,4,5-trichlorophenyl)-4a,8a-dihydrochromene-3-carboxamide?
2-oxo-N-(2,4,5-trichlorophenyl)-4a,8a-dihydrochromene-3-carboxamide has a molecular weight of 370.62 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-(2,4,5-trichlorophenyl)-4a,8a-dihydrochromene-3-carboxamide is sourced from PubChem (CID 3566397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).