3-(4-isocyanobenzoyl)-5,7-di(propan-2-yloxy)chromen-2-one

C23H21NO5 — CID 140842264

IUPAC3-(4-isocyanobenzoyl)-5,7-di(propan-2-yloxy)chromen-2-one
SMILES[C-]#[N+]c1ccc(C(=O)c2cc3c(OC(C)C)cc(OC(C)C)cc3oc2=O)cc1
InChIInChI=1S/C23H21NO5/c1-13(2)27-17-10-20(28-14(3)4)18-12-19(23(26)29-21(18)11-17)22(25)15-6-8-16(24-5)9-7-15/h6-14H,1-4H3
InChIKeyOBVZXQMVQBKNGO-UHFFFAOYSA-N
MW391.42 g/mol
LogP5.15
Rot. Bonds6

About 3-(4-isocyanobenzoyl)-5,7-di(propan-2-yloxy)chromen-2-one

3-(4-isocyanobenzoyl)-5,7-di(propan-2-yloxy)chromen-2-one (PubChem CID 140842264) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is 3-(4-isocyanobenzoyl)-5,7-di(propan-2-yloxy)chromen-2-one.

Molecular Properties

Compound Name3-(4-isocyanobenzoyl)-5,7-di(propan-2-yloxy)chromen-2-one
PubChem CID140842264
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name3-(4-isocyanobenzoyl)-5,7-di(propan-2-yloxy)chromen-2-one
SMILES[C-]#[N+]c1ccc(C(=O)c2cc3c(OC(C)C)cc(OC(C)C)cc3oc2=O)cc1
InChIInChI=1S/C23H21NO5/c1-13(2)27-17-10-20(28-14(3)4)18-12-19(23(26)29-21(18)11-17)22(25)15-6-8-16(24-5)9-7-15/h6-14H,1-4H3
InChIKeyOBVZXQMVQBKNGO-UHFFFAOYSA-N
XLogP5.15
TPSA70.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.42
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4,6-di(propan-2-yloxy)-1-benzofuran-2-carboxylic acid
CID 172769354
4-(2-oxo-5,7-dipropoxychromene-3-carbonyl)benzonitrile
CID 22320868
[2-oxo-4,7-di(propan-2-yloxy)chromen-3-yl] acetate
CID 19929402
5,7-dimethoxy-3-(4-tetradecan-6-ylbenzoyl)chromen-2-one
CID 167410093
ethane;methyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate
CID 142605306
1-prop-2-enoyloxyethyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate
CID 158636953
3-(5,7-dimethoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde
CID 134251996
(4-aminophenyl)-(2-methoxy-5-propan-2-yloxyphenyl)methanone
CID 82265572
2-[4-(2-oxochromene-3-carbonyl)phenoxy]propyl propanoate
CID 175067132
(5-chloro-2-methoxyphenyl)-(4-propan-2-yloxyphenyl)methanone
CID 43339575
5,7-dimethoxy-N-(4-methylphenyl)-2-oxochromene-3-carboxamide
CID 11089072
methyl 4-ethoxy-6-propan-2-yloxy-1-benzofuran-2-carboxylate
CID 156634274

Frequently Asked Questions

What is the IUPAC name of 3-(4-isocyanobenzoyl)-5,7-di(propan-2-yloxy)chromen-2-one?
The IUPAC name of 3-(4-isocyanobenzoyl)-5,7-di(propan-2-yloxy)chromen-2-one (CID 140842264) is 3-(4-isocyanobenzoyl)-5,7-di(propan-2-yloxy)chromen-2-one.
What is the SMILES notation for 3-(4-isocyanobenzoyl)-5,7-di(propan-2-yloxy)chromen-2-one?
The canonical SMILES for 3-(4-isocyanobenzoyl)-5,7-di(propan-2-yloxy)chromen-2-one is [C-]#[N+]c1ccc(C(=O)c2cc3c(OC(C)C)cc(OC(C)C)cc3oc2=O)cc1.
What is the InChIKey of 3-(4-isocyanobenzoyl)-5,7-di(propan-2-yloxy)chromen-2-one?
The InChIKey is OBVZXQMVQBKNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5/c1-13(2)27-17-10-20(28-14(3)4)18-12-19(23(26)29-21(18)11-17)22(25)15-6-8-16(24-5)9-7-15/h6-14H,1-4H3.
What are the key properties of 3-(4-isocyanobenzoyl)-5,7-di(propan-2-yloxy)chromen-2-one?
3-(4-isocyanobenzoyl)-5,7-di(propan-2-yloxy)chromen-2-one has a molecular weight of 391.42 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-isocyanobenzoyl)-5,7-di(propan-2-yloxy)chromen-2-one is sourced from PubChem (CID 140842264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).