7-hexoxy-2-phenyl-5,6-bis(phenylmethoxy)chromen-4-one

C35H34O5 — CID 56649089

IUPAC7-hexoxy-2-phenyl-5,6-bis(phenylmethoxy)chromen-4-one
SMILESCCCCCCOc1cc2oc(-c3ccccc3)cc(=O)c2c(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C35H34O5/c1-2-3-4-14-21-37-32-23-31-33(29(36)22-30(40-31)28-19-12-7-13-20-28)35(39-25-27-17-10-6-11-18-27)34(32)38-24-26-15-8-5-9-16-26/h5-13,15-20,22-23H,2-4,14,21,24-25H2,1H3
InChIKeyMBGAKYHKLUWJFZ-UHFFFAOYSA-N
MW534.65 g/mol
LogP8.58
Rot. Bonds13

About 7-hexoxy-2-phenyl-5,6-bis(phenylmethoxy)chromen-4-one

7-hexoxy-2-phenyl-5,6-bis(phenylmethoxy)chromen-4-one (PubChem CID 56649089) has the molecular formula C35H34O5 and a molecular weight of 534.65 g/mol. Its IUPAC name is 7-hexoxy-2-phenyl-5,6-bis(phenylmethoxy)chromen-4-one.

Molecular Properties

Compound Name7-hexoxy-2-phenyl-5,6-bis(phenylmethoxy)chromen-4-one
PubChem CID56649089
Molecular FormulaC35H34O5
Molecular Weight534.65 g/mol
Exact Mass534.24
IUPAC Name7-hexoxy-2-phenyl-5,6-bis(phenylmethoxy)chromen-4-one
SMILESCCCCCCOc1cc2oc(-c3ccccc3)cc(=O)c2c(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C35H34O5/c1-2-3-4-14-21-37-32-23-31-33(29(36)22-30(40-31)28-19-12-7-13-20-28)35(39-25-27-17-10-6-11-18-27)34(32)38-24-26-15-8-5-9-16-26/h5-13,15-20,22-23H,2-4,14,21,24-25H2,1H3
InChIKeyMBGAKYHKLUWJFZ-UHFFFAOYSA-N
XLogP8.58
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.65
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-5,6-bis(phenylmethoxy)-7-prop-2-enoxychromen-4-one
CID 56649004
6-hydroxy-2-phenyl-5,7-bis(phenylmethoxy)chromen-4-one
CID 171061853
5,6-dihydroxy-2-phenyl-7-phenylmethoxychromen-4-one
CID 15108702
5-hydroxy-2-phenyl-6,7-bis(phenylmethoxy)chromen-4-one;2-phenylchromen-4-one
CID 66878364
2-(4-oxo-6-pentoxy-2-phenylchromen-7-yl)oxyacetic acid
CID 19358658
O-[4-(5,6-dimethoxy-4-oxo-7-phenylmethoxychromen-2-yl)phenyl] methanethioate
CID 19358648
7-hexoxy-2-(4-hexoxyphenyl)-5-hydroxychromen-4-one
CID 132568297
5,7-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)chromen-4-one
CID 11180247
2-(4-nonoxyphenyl)chromen-4-one
CID 10570795
1,5-di(nonoxy)-2,3,6,7-tetrakis(phenylmethoxy)anthracene-9,10-dione
CID 101100958
2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy-N-octadecylacetamide
CID 46231884
(7-hydroxy-4-oxo-2-phenylchromen-5-yl) hexanoate
CID 11035561

Frequently Asked Questions

What is the IUPAC name of 7-hexoxy-2-phenyl-5,6-bis(phenylmethoxy)chromen-4-one?
The IUPAC name of 7-hexoxy-2-phenyl-5,6-bis(phenylmethoxy)chromen-4-one (CID 56649089) is 7-hexoxy-2-phenyl-5,6-bis(phenylmethoxy)chromen-4-one.
What is the SMILES notation for 7-hexoxy-2-phenyl-5,6-bis(phenylmethoxy)chromen-4-one?
The canonical SMILES for 7-hexoxy-2-phenyl-5,6-bis(phenylmethoxy)chromen-4-one is CCCCCCOc1cc2oc(-c3ccccc3)cc(=O)c2c(OCc2ccccc2)c1OCc1ccccc1.
What is the InChIKey of 7-hexoxy-2-phenyl-5,6-bis(phenylmethoxy)chromen-4-one?
The InChIKey is MBGAKYHKLUWJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34O5/c1-2-3-4-14-21-37-32-23-31-33(29(36)22-30(40-31)28-19-12-7-13-20-28)35(39-25-27-17-10-6-11-18-27)34(32)38-24-26-15-8-5-9-16-26/h5-13,15-20,22-23H,2-4,14,21,24-25H2,1H3.
What are the key properties of 7-hexoxy-2-phenyl-5,6-bis(phenylmethoxy)chromen-4-one?
7-hexoxy-2-phenyl-5,6-bis(phenylmethoxy)chromen-4-one has a molecular weight of 534.65 g/mol, XLogP of 8.58, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexoxy-2-phenyl-5,6-bis(phenylmethoxy)chromen-4-one is sourced from PubChem (CID 56649089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).