7,9-bis(phenylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

C26H22O4 — CID 3439552

IUPAC7,9-bis(phenylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESO=c1oc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2c2c1CCC2
InChIInChI=1S/C26H22O4/c27-26-22-13-7-12-21(22)25-23(29-17-19-10-5-2-6-11-19)14-20(15-24(25)30-26)28-16-18-8-3-1-4-9-18/h1-6,8-11,14-15H,7,12-13,16-17H2
InChIKeyTTZUPKMQTFJHSK-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.44
Rot. Bonds6

About 7,9-bis(phenylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

7,9-bis(phenylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 3439552) has the molecular formula C26H22O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 7,9-bis(phenylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name7,9-bis(phenylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
PubChem CID3439552
Molecular FormulaC26H22O4
Molecular Weight398.46 g/mol
Exact Mass398.15
IUPAC Name7,9-bis(phenylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESO=c1oc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2c2c1CCC2
InChIInChI=1S/C26H22O4/c27-26-22-13-7-12-21(22)25-23(29-17-19-10-5-2-6-11-19)14-20(15-24(25)30-26)28-16-18-8-3-1-4-9-18/h1-6,8-11,14-15H,7,12-13,16-17H2
InChIKeyTTZUPKMQTFJHSK-UHFFFAOYSA-N
XLogP5.44
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxymethyl]benzoic acid
CID 52941330
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(4-phenylmethoxyphenyl)acetamide
CID 3832700
7,9-bis(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 2277193
9-[(4-ethenylphenyl)methoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 854116
5,7-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)chromen-4-one
CID 11180247
9-[(2-chlorophenyl)methoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 3724220
5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromene
CID 123448415
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6568167
(1-acetyloxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) acetate
CID 854332
1,3-bis[(4-nitrophenyl)methoxy]benzo[c]chromen-6-one
CID 3121200
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2S)-2-(phenylmethoxycarbonylamino)pentanoate
CID 41081076
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-(phenylmethoxycarbonylamino)pentanoate
CID 3725106

Frequently Asked Questions

What is the IUPAC name of 7,9-bis(phenylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The IUPAC name of 7,9-bis(phenylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (CID 3439552) is 7,9-bis(phenylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.
What is the SMILES notation for 7,9-bis(phenylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The canonical SMILES for 7,9-bis(phenylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is O=c1oc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2c2c1CCC2.
What is the InChIKey of 7,9-bis(phenylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is TTZUPKMQTFJHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O4/c27-26-22-13-7-12-21(22)25-23(29-17-19-10-5-2-6-11-19)14-20(15-24(25)30-26)28-16-18-8-3-1-4-9-18/h1-6,8-11,14-15H,7,12-13,16-17H2.
What are the key properties of 7,9-bis(phenylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
7,9-bis(phenylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 398.46 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-bis(phenylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 3439552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).