4-[(4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)amino]benzoic acid

C19H19NO4 — CID 14186460

IUPAC4-[(4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)amino]benzoic acid
SMILESCC1(C)CCOc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C19H19NO4/c1-19(2)9-10-24-16-8-5-13(11-15(16)19)17(21)20-14-6-3-12(4-7-14)18(22)23/h3-8,11H,9-10H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyMZSWRYNZJQZACM-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.70
Rot. Bonds3

About 4-[(4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)amino]benzoic acid

4-[(4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)amino]benzoic acid (PubChem CID 14186460) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 4-[(4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)amino]benzoic acid
PubChem CID14186460
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name4-[(4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)amino]benzoic acid
SMILESCC1(C)CCOc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C19H19NO4/c1-19(2)9-10-24-16-8-5-13(11-15(16)19)17(21)20-14-6-3-12(4-7-14)18(22)23/h3-8,11H,9-10H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyMZSWRYNZJQZACM-UHFFFAOYSA-N
XLogP3.70
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)amino]benzoic acid (CID 14186460) is 4-[(4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)amino]benzoic acid is CC1(C)CCOc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21.
What is the InChIKey of 4-[(4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)amino]benzoic acid?
The InChIKey is MZSWRYNZJQZACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-19(2)9-10-24-16-8-5-13(11-15(16)19)17(21)20-14-6-3-12(4-7-14)18(22)23/h3-8,11H,9-10H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 4-[(4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)amino]benzoic acid?
4-[(4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)amino]benzoic acid has a molecular weight of 325.36 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)amino]benzoic acid is sourced from PubChem (CID 14186460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).