8-[3-(3-chloropropoxy)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one

C28H21ClO5 — CID 44600052

IUPAC8-[3-(3-chloropropoxy)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
SMILESCc1cc(=O)oc2c1ccc1oc(C(=O)c3cccc(OCCCCl)c3)c(-c3ccccc3)c12
InChIInChI=1S/C28H21ClO5/c1-17-15-23(30)34-27-21(17)11-12-22-25(27)24(18-7-3-2-4-8-18)28(33-22)26(31)19-9-5-10-20(16-19)32-14-6-13-29/h2-5,7-12,15-16H,6,13-14H2,1H3
InChIKeyQMPBCSBUFHMNBV-UHFFFAOYSA-N
MW472.92 g/mol
LogP6.75
Rot. Bonds7

About 8-[3-(3-chloropropoxy)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one

8-[3-(3-chloropropoxy)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one (PubChem CID 44600052) has the molecular formula C28H21ClO5 and a molecular weight of 472.92 g/mol. Its IUPAC name is 8-[3-(3-chloropropoxy)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one.

Molecular Properties

Compound Name8-[3-(3-chloropropoxy)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
PubChem CID44600052
Molecular FormulaC28H21ClO5
Molecular Weight472.92 g/mol
Exact Mass472.11
IUPAC Name8-[3-(3-chloropropoxy)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
SMILESCc1cc(=O)oc2c1ccc1oc(C(=O)c3cccc(OCCCCl)c3)c(-c3ccccc3)c12
InChIInChI=1S/C28H21ClO5/c1-17-15-23(30)34-27-21(17)11-12-22-25(27)24(18-7-3-2-4-8-18)28(33-22)26(31)19-9-5-10-20(16-19)32-14-6-13-29/h2-5,7-12,15-16H,6,13-14H2,1H3
InChIKeyQMPBCSBUFHMNBV-UHFFFAOYSA-N
XLogP6.75
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.92
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(3-decoxybenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 58008457
8-[3-[2-(dimethylamino)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 44552830
8-(3-but-3-enoxybenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 44600205
4-methyl-8-[3-[3-(4-methylpiperazin-1-yl)propoxy]benzoyl]-9-phenylfuro[2,3-h]chromen-2-one
CID 44600371
4-methyl-9-phenyl-8-[3-(3-piperidin-1-ylpropoxy)benzoyl]furo[2,3-h]chromen-2-one
CID 44600368
8-[3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 44599241
9-(3-bromophenyl)-4-methyl-8-(3-pentoxybenzoyl)furo[2,3-h]chromen-2-one
CID 58008437
8-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 44599086
4-methyl-8-(3-methylbenzoyl)-9-phenylfuro[2,3-h]chromen-2-one
CID 44554561
3-(4-methyl-2-oxo-9-phenylfuro[2,3-h]chromene-8-carbonyl)benzonitrile
CID 44554728
8-[3-[2-[[(5R,7S)-3-hydroxy-1-adamantyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 58008463
8-[3-[2-[[(3R,7S)-3-hydroxy-7-tricyclo[5.3.1.03,9]undecanyl]amino]ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 89122805

Frequently Asked Questions

What is the IUPAC name of 8-[3-(3-chloropropoxy)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one?
The IUPAC name of 8-[3-(3-chloropropoxy)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one (CID 44600052) is 8-[3-(3-chloropropoxy)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one.
What is the SMILES notation for 8-[3-(3-chloropropoxy)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one?
The canonical SMILES for 8-[3-(3-chloropropoxy)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one is Cc1cc(=O)oc2c1ccc1oc(C(=O)c3cccc(OCCCCl)c3)c(-c3ccccc3)c12.
What is the InChIKey of 8-[3-(3-chloropropoxy)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one?
The InChIKey is QMPBCSBUFHMNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClO5/c1-17-15-23(30)34-27-21(17)11-12-22-25(27)24(18-7-3-2-4-8-18)28(33-22)26(31)19-9-5-10-20(16-19)32-14-6-13-29/h2-5,7-12,15-16H,6,13-14H2,1H3.
What are the key properties of 8-[3-(3-chloropropoxy)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one?
8-[3-(3-chloropropoxy)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one has a molecular weight of 472.92 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(3-chloropropoxy)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one is sourced from PubChem (CID 44600052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).