(2-oxochromen-7-yl) 4-[3-(2,5-dioxopyrrol-1-yl)propoxy]benzoate

C23H17NO7 — CID 59271098

IUPAC(2-oxochromen-7-yl) 4-[3-(2,5-dioxopyrrol-1-yl)propoxy]benzoate
SMILESO=C(Oc1ccc2ccc(=O)oc2c1)c1ccc(OCCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C23H17NO7/c25-20-9-10-21(26)24(20)12-1-13-29-17-6-3-16(4-7-17)23(28)30-18-8-2-15-5-11-22(27)31-19(15)14-18/h2-11,14H,1,12-13H2
InChIKeyOVTWJCVROAEITO-UHFFFAOYSA-N
MW419.39 g/mol
LogP2.71
Rot. Bonds7

About (2-oxochromen-7-yl) 4-[3-(2,5-dioxopyrrol-1-yl)propoxy]benzoate

(2-oxochromen-7-yl) 4-[3-(2,5-dioxopyrrol-1-yl)propoxy]benzoate (PubChem CID 59271098) has the molecular formula C23H17NO7 and a molecular weight of 419.39 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 4-[3-(2,5-dioxopyrrol-1-yl)propoxy]benzoate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 4-[3-(2,5-dioxopyrrol-1-yl)propoxy]benzoate
PubChem CID59271098
Molecular FormulaC23H17NO7
Molecular Weight419.39 g/mol
Exact Mass419.10
IUPAC Name(2-oxochromen-7-yl) 4-[3-(2,5-dioxopyrrol-1-yl)propoxy]benzoate
SMILESO=C(Oc1ccc2ccc(=O)oc2c1)c1ccc(OCCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C23H17NO7/c25-20-9-10-21(26)24(20)12-1-13-29-17-6-3-16(4-7-17)23(28)30-18-8-2-15-5-11-22(27)31-19(15)14-18/h2-11,14H,1,12-13H2
InChIKeyOVTWJCVROAEITO-UHFFFAOYSA-N
XLogP2.71
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-oxochromen-7-yl) 4-(4-butoxyphenyl)benzoate
CID 101338011
(2-oxochromen-6-yl) 4-(4-methoxybutoxy)benzoate
CID 102494277
(2-oxochromen-6-yl) 4-hexoxybenzoate
CID 101271513
(2-oxochromen-6-yl) 4-decoxybenzoate
CID 101364816
(2-oxochromen-7-yl) 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 9192899
4-[(2-oxochromen-7-yl)oxymethoxy]benzoic acid
CID 59211340
(2-oxochromen-7-yl) 3-fluorobenzoate
CID 7920952
7-(6-hydroxyhexoxy)chromen-2-one
CID 11369034
7-(8-hydroxyoctoxy)chromen-2-one
CID 11300756
(2-oxochromen-7-yl) 3-methoxybenzoate
CID 906993
bis[6-(2-oxochromen-7-yl)oxyhexyl] 5-hydroxybenzene-1,3-dicarboxylate
CID 86595691
7-[11-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]undecoxy]chromen-2-one
CID 91941162

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) 4-[3-(2,5-dioxopyrrol-1-yl)propoxy]benzoate?
The IUPAC name of (2-oxochromen-7-yl) 4-[3-(2,5-dioxopyrrol-1-yl)propoxy]benzoate (CID 59271098) is (2-oxochromen-7-yl) 4-[3-(2,5-dioxopyrrol-1-yl)propoxy]benzoate.
What is the SMILES notation for (2-oxochromen-7-yl) 4-[3-(2,5-dioxopyrrol-1-yl)propoxy]benzoate?
The canonical SMILES for (2-oxochromen-7-yl) 4-[3-(2,5-dioxopyrrol-1-yl)propoxy]benzoate is O=C(Oc1ccc2ccc(=O)oc2c1)c1ccc(OCCCN2C(=O)C=CC2=O)cc1.
What is the InChIKey of (2-oxochromen-7-yl) 4-[3-(2,5-dioxopyrrol-1-yl)propoxy]benzoate?
The InChIKey is OVTWJCVROAEITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO7/c25-20-9-10-21(26)24(20)12-1-13-29-17-6-3-16(4-7-17)23(28)30-18-8-2-15-5-11-22(27)31-19(15)14-18/h2-11,14H,1,12-13H2.
What are the key properties of (2-oxochromen-7-yl) 4-[3-(2,5-dioxopyrrol-1-yl)propoxy]benzoate?
(2-oxochromen-7-yl) 4-[3-(2,5-dioxopyrrol-1-yl)propoxy]benzoate has a molecular weight of 419.39 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 4-[3-(2,5-dioxopyrrol-1-yl)propoxy]benzoate is sourced from PubChem (CID 59271098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).