7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-methyl-3-phenylchromen-4-one

C30H30O6 — CID 10413131

IUPAC7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-methyl-3-phenylchromen-4-one
SMILESCCCc1c(OCCCOc2ccc3c(=O)c(-c4ccccc4)c(C)oc3c2)ccc(C(C)=O)c1O
InChIInChI=1S/C30H30O6/c1-4-9-24-26(15-14-23(19(2)31)29(24)32)35-17-8-16-34-22-12-13-25-27(18-22)36-20(3)28(30(25)33)21-10-6-5-7-11-21/h5-7,10-15,18,32H,4,8-9,16-17H2,1-3H3
InChIKeyLMFHCMQRNLDLOB-UHFFFAOYSA-N
MW486.56 g/mol
LogP6.48
Rot. Bonds10

About 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-methyl-3-phenylchromen-4-one

7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-methyl-3-phenylchromen-4-one (PubChem CID 10413131) has the molecular formula C30H30O6 and a molecular weight of 486.56 g/mol. Its IUPAC name is 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-methyl-3-phenylchromen-4-one.

Molecular Properties

Compound Name7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-methyl-3-phenylchromen-4-one
PubChem CID10413131
Molecular FormulaC30H30O6
Molecular Weight486.56 g/mol
Exact Mass486.20
IUPAC Name7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-methyl-3-phenylchromen-4-one
SMILESCCCc1c(OCCCOc2ccc3c(=O)c(-c4ccccc4)c(C)oc3c2)ccc(C(C)=O)c1O
InChIInChI=1S/C30H30O6/c1-4-9-24-26(15-14-23(19(2)31)29(24)32)35-17-8-16-34-22-12-13-25-27(18-22)36-20(3)28(30(25)33)21-10-6-5-7-11-21/h5-7,10-15,18,32H,4,8-9,16-17H2,1-3H3
InChIKeyLMFHCMQRNLDLOB-UHFFFAOYSA-N
XLogP6.48
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-5-hydroxy-2,3-diphenylchromen-4-one
CID 10370669
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
CID 70501692
2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
CID 13389154
2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy-N-(2-propoxyphenyl)acetamide
CID 24581989
(E)-3-[2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid
CID 13019320
1-[2-hydroxy-4-[3-(3-methyl-4-nitrophenoxy)propoxy]-3-propylphenyl]ethanone
CID 19852001
sodium 4-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-4-oxo-8-propylchromen-2-yl]benzoate
CID 23702996
5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-chloro-1-benzothiophene-2-carboxylic acid
CID 94036743
(E)-3-[3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 13019317
2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy-N-phenylacetamide
CID 7714067
3-benzyl-2-methyl-7-pentoxychromen-4-one
CID 86159473
1-[2-hydroxy-4-[3-(2-nitrophenoxy)propoxy]-3-propylphenyl]ethanone
CID 19851997

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-methyl-3-phenylchromen-4-one?
The IUPAC name of 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-methyl-3-phenylchromen-4-one (CID 10413131) is 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-methyl-3-phenylchromen-4-one.
What is the SMILES notation for 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-methyl-3-phenylchromen-4-one?
The canonical SMILES for 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-methyl-3-phenylchromen-4-one is CCCc1c(OCCCOc2ccc3c(=O)c(-c4ccccc4)c(C)oc3c2)ccc(C(C)=O)c1O.
What is the InChIKey of 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-methyl-3-phenylchromen-4-one?
The InChIKey is LMFHCMQRNLDLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O6/c1-4-9-24-26(15-14-23(19(2)31)29(24)32)35-17-8-16-34-22-12-13-25-27(18-22)36-20(3)28(30(25)33)21-10-6-5-7-11-21/h5-7,10-15,18,32H,4,8-9,16-17H2,1-3H3.
What are the key properties of 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-methyl-3-phenylchromen-4-one?
7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-methyl-3-phenylchromen-4-one has a molecular weight of 486.56 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-methyl-3-phenylchromen-4-one is sourced from PubChem (CID 10413131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).