4-[3-[bis(phenylmethoxymethyl)phosphoryloxy]-4-methoxyphenyl]-6,7,8-trimethoxychromen-2-one

C35H35O10P — CID 89415314

IUPAC4-[3-[bis(phenylmethoxymethyl)phosphoryloxy]-4-methoxyphenyl]-6,7,8-trimethoxychromen-2-one
SMILESCOc1ccc(-c2cc(=O)oc3c(OC)c(OC)c(OC)cc23)cc1OP(=O)(COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C35H35O10P/c1-38-29-16-15-26(27-19-32(36)44-33-28(27)18-31(39-2)34(40-3)35(33)41-4)17-30(29)45-46(37,22-42-20-24-11-7-5-8-12-24)23-43-21-25-13-9-6-10-14-25/h5-19H,20-23H2,1-4H3
InChIKeyBPNIDHUXRLUPFK-UHFFFAOYSA-N
MW646.63 g/mol
LogP7.50
Rot. Bonds15

About 4-[3-[bis(phenylmethoxymethyl)phosphoryloxy]-4-methoxyphenyl]-6,7,8-trimethoxychromen-2-one

4-[3-[bis(phenylmethoxymethyl)phosphoryloxy]-4-methoxyphenyl]-6,7,8-trimethoxychromen-2-one (PubChem CID 89415314) has the molecular formula C35H35O10P and a molecular weight of 646.63 g/mol. Its IUPAC name is 4-[3-[bis(phenylmethoxymethyl)phosphoryloxy]-4-methoxyphenyl]-6,7,8-trimethoxychromen-2-one.

Molecular Properties

Compound Name4-[3-[bis(phenylmethoxymethyl)phosphoryloxy]-4-methoxyphenyl]-6,7,8-trimethoxychromen-2-one
PubChem CID89415314
Molecular FormulaC35H35O10P
Molecular Weight646.63 g/mol
Exact Mass646.20
IUPAC Name4-[3-[bis(phenylmethoxymethyl)phosphoryloxy]-4-methoxyphenyl]-6,7,8-trimethoxychromen-2-one
SMILESCOc1ccc(-c2cc(=O)oc3c(OC)c(OC)c(OC)cc23)cc1OP(=O)(COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C35H35O10P/c1-38-29-16-15-26(27-19-32(36)44-33-28(27)18-31(39-2)34(40-3)35(33)41-4)17-30(29)45-46(37,22-42-20-24-11-7-5-8-12-24)23-43-21-25-13-9-6-10-14-25/h5-19H,20-23H2,1-4H3
InChIKeyBPNIDHUXRLUPFK-UHFFFAOYSA-N
XLogP7.50
TPSA111.89 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.63
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-5,6,7-trimethoxychromen-2-one
CID 11317561
2-(3,4-dimethoxyphenyl)-6,7,8-trimethoxychromen-4-one
CID 44584772
3-(3,4-dimethoxyphenyl)-6,7,8-trimethoxychromen-4-one
CID 91973754
6-(7,8-dimethoxy-2-oxo-4-phenylchromen-6-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171115190
[7,8-dimethoxy-2-(3-methoxy-4-phenylmethoxyphenyl)-4-oxochromen-3-yl] hypobromite
CID 68975076
4-(3,4-dimethoxyphenyl)-7-methoxychromen-2-one
CID 46879082
7,8-bis[(4-fluorophenyl)methoxy]-4-phenylchromen-2-one
CID 2365309
dibenzyl [5-[(Z)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] phosphate
CID 57381722
dibenzyl [5-[(Z)-2-(3-fluoro-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] phosphate
CID 11577721
5,7,8-trimethoxy-3-phenylchromen-2-one
CID 134912099
3-(3,4-dimethoxyphenyl)-4-phenylmethoxyaniline
CID 169408827
4-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxychromen-2-one
CID 45276754

Frequently Asked Questions

What is the IUPAC name of 4-[3-[bis(phenylmethoxymethyl)phosphoryloxy]-4-methoxyphenyl]-6,7,8-trimethoxychromen-2-one?
The IUPAC name of 4-[3-[bis(phenylmethoxymethyl)phosphoryloxy]-4-methoxyphenyl]-6,7,8-trimethoxychromen-2-one (CID 89415314) is 4-[3-[bis(phenylmethoxymethyl)phosphoryloxy]-4-methoxyphenyl]-6,7,8-trimethoxychromen-2-one.
What is the SMILES notation for 4-[3-[bis(phenylmethoxymethyl)phosphoryloxy]-4-methoxyphenyl]-6,7,8-trimethoxychromen-2-one?
The canonical SMILES for 4-[3-[bis(phenylmethoxymethyl)phosphoryloxy]-4-methoxyphenyl]-6,7,8-trimethoxychromen-2-one is COc1ccc(-c2cc(=O)oc3c(OC)c(OC)c(OC)cc23)cc1OP(=O)(COCc1ccccc1)COCc1ccccc1.
What is the InChIKey of 4-[3-[bis(phenylmethoxymethyl)phosphoryloxy]-4-methoxyphenyl]-6,7,8-trimethoxychromen-2-one?
The InChIKey is BPNIDHUXRLUPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35O10P/c1-38-29-16-15-26(27-19-32(36)44-33-28(27)18-31(39-2)34(40-3)35(33)41-4)17-30(29)45-46(37,22-42-20-24-11-7-5-8-12-24)23-43-21-25-13-9-6-10-14-25/h5-19H,20-23H2,1-4H3.
What are the key properties of 4-[3-[bis(phenylmethoxymethyl)phosphoryloxy]-4-methoxyphenyl]-6,7,8-trimethoxychromen-2-one?
4-[3-[bis(phenylmethoxymethyl)phosphoryloxy]-4-methoxyphenyl]-6,7,8-trimethoxychromen-2-one has a molecular weight of 646.63 g/mol, XLogP of 7.50, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[bis(phenylmethoxymethyl)phosphoryloxy]-4-methoxyphenyl]-6,7,8-trimethoxychromen-2-one is sourced from PubChem (CID 89415314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).