2-(6-hexyl-7-hydroxy-2-iminochromen-3-yl)-3H-quinazolin-4-one

C23H23N3O3 — CID 135518960

IUPAC2-(6-hexyl-7-hydroxy-2-iminochromen-3-yl)-3H-quinazolin-4-one
SMILES[H]/N=c1\oc2cc(O)c(CCCCCC)cc2cc1-c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C23H23N3O3/c1-2-3-4-5-8-14-11-15-12-17(21(24)29-20(15)13-19(14)27)22-25-18-10-7-6-9-16(18)23(28)26-22/h6-7,9-13,24,27H,2-5,8H2,1H3,(H,25,26,28)/b24-21-
InChIKeyMCEDPGDGQVXBCU-FLFQWRMESA-N
MW389.46 g/mol
LogP4.64
Rot. Bonds6

About 2-(6-hexyl-7-hydroxy-2-iminochromen-3-yl)-3H-quinazolin-4-one

2-(6-hexyl-7-hydroxy-2-iminochromen-3-yl)-3H-quinazolin-4-one (PubChem CID 135518960) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-(6-hexyl-7-hydroxy-2-iminochromen-3-yl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(6-hexyl-7-hydroxy-2-iminochromen-3-yl)-3H-quinazolin-4-one
PubChem CID135518960
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name2-(6-hexyl-7-hydroxy-2-iminochromen-3-yl)-3H-quinazolin-4-one
SMILES[H]/N=c1\oc2cc(O)c(CCCCCC)cc2cc1-c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C23H23N3O3/c1-2-3-4-5-8-14-11-15-12-17(21(24)29-20(15)13-19(14)27)22-25-18-10-7-6-9-16(18)23(28)26-22/h6-7,9-13,24,27H,2-5,8H2,1H3,(H,25,26,28)/b24-21-
InChIKeyMCEDPGDGQVXBCU-FLFQWRMESA-N
XLogP4.64
TPSA102.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one
CID 135492075
6-hexyl-7-hydroxy-3-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one
CID 135449555
N-(2,3-dichlorophenyl)-6-hexyl-7-hydroxy-2-iminochromene-3-carboxamide
CID 135494050
6-hexyl-7-hydroxy-3-(3-phenylprop-2-enoyl)chromen-2-one
CID 71835705
6-hexyl-7-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)chromen-2-one
CID 135530232
3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one
CID 135419102
2-(5-ethyl-2-hydroxy-3-methoxyphenyl)-3H-quinazolin-4-one
CID 168551469
2-(3,5-dibromo-2-hydroxyphenyl)-3H-quinazolin-4-one
CID 135579414
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
N-[(E)-1-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)ethylideneamino]benzamide
CID 135576365
ethyl 4-[3-hydroxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanoate
CID 168550872
6-hexyl-7-hydroxy-3-(N-hydroxy-C-methylcarbonimidoyl)chromen-2-one
CID 135486486

Frequently Asked Questions

What is the IUPAC name of 2-(6-hexyl-7-hydroxy-2-iminochromen-3-yl)-3H-quinazolin-4-one?
The IUPAC name of 2-(6-hexyl-7-hydroxy-2-iminochromen-3-yl)-3H-quinazolin-4-one (CID 135518960) is 2-(6-hexyl-7-hydroxy-2-iminochromen-3-yl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(6-hexyl-7-hydroxy-2-iminochromen-3-yl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(6-hexyl-7-hydroxy-2-iminochromen-3-yl)-3H-quinazolin-4-one is [H]/N=c1\oc2cc(O)c(CCCCCC)cc2cc1-c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-(6-hexyl-7-hydroxy-2-iminochromen-3-yl)-3H-quinazolin-4-one?
The InChIKey is MCEDPGDGQVXBCU-FLFQWRMESA-N. The full InChI is InChI=1S/C23H23N3O3/c1-2-3-4-5-8-14-11-15-12-17(21(24)29-20(15)13-19(14)27)22-25-18-10-7-6-9-16(18)23(28)26-22/h6-7,9-13,24,27H,2-5,8H2,1H3,(H,25,26,28)/b24-21-.
What are the key properties of 2-(6-hexyl-7-hydroxy-2-iminochromen-3-yl)-3H-quinazolin-4-one?
2-(6-hexyl-7-hydroxy-2-iminochromen-3-yl)-3H-quinazolin-4-one has a molecular weight of 389.46 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hexyl-7-hydroxy-2-iminochromen-3-yl)-3H-quinazolin-4-one is sourced from PubChem (CID 135518960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).