N-(3,4-dichlorophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide

C19H13Cl2NO3 — CID 1108271

IUPACN-(3,4-dichlorophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
SMILESC=CCc1cccc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)c(=O)oc12
InChIInChI=1S/C19H13Cl2NO3/c1-2-4-11-5-3-6-12-9-14(19(24)25-17(11)12)18(23)22-13-7-8-15(20)16(21)10-13/h2-3,5-10H,1,4H2,(H,22,23)
InChIKeyVUIAHTSDMQMKJN-UHFFFAOYSA-N
MW374.22 g/mol
LogP5.08
Rot. Bonds4

About N-(3,4-dichlorophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide

N-(3,4-dichlorophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide (PubChem CID 1108271) has the molecular formula C19H13Cl2NO3 and a molecular weight of 374.22 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
PubChem CID1108271
Molecular FormulaC19H13Cl2NO3
Molecular Weight374.22 g/mol
Exact Mass373.03
IUPAC NameN-(3,4-dichlorophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
SMILESC=CCc1cccc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)c(=O)oc12
InChIInChI=1S/C19H13Cl2NO3/c1-2-4-11-5-3-6-12-9-14(19(24)25-17(11)12)18(23)22-13-7-8-15(20)16(21)10-13/h2-3,5-10H,1,4H2,(H,22,23)
InChIKeyVUIAHTSDMQMKJN-UHFFFAOYSA-N
XLogP5.08
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.22
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'coumarin_B(2)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(3-hydroxyphenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 804653
3-(2-oxo-8-prop-2-enylchromene-3-carbonyl)-8-prop-2-enylchromen-2-one
CID 56694172
N'-(2-oxo-8-prop-2-enylchromene-3-carbonyl)pyridine-4-carbohydrazide
CID 785049
N-(2-bromophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 611701
2-oxo-8-prop-2-enyl-N-(1,2,4-triazol-4-yl)chromene-3-carboxamide
CID 21176516
N-(2,4-dimethylphenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 810659
methyl 3-[[4-[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]phenyl]methylamino]propanoate
CID 24762691
N-cyclohexyl-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 785044
N-(1,3-benzodioxol-5-yl)-8-chloro-2-oxochromene-3-carboxamide
CID 100794837
N-(4-methyl-2-nitrophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 2888714
N-(2-oxo-8-prop-2-enylchromen-3-yl)acetamide
CID 763579
8-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide
CID 100794839

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide (CID 1108271) is N-(3,4-dichlorophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide is C=CCc1cccc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)c(=O)oc12.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide?
The InChIKey is VUIAHTSDMQMKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2NO3/c1-2-4-11-5-3-6-12-9-14(19(24)25-17(11)12)18(23)22-13-7-8-15(20)16(21)10-13/h2-3,5-10H,1,4H2,(H,22,23).
What are the key properties of N-(3,4-dichlorophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide?
N-(3,4-dichlorophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide has a molecular weight of 374.22 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide is sourced from PubChem (CID 1108271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).