benzene-1,3-diol;3-chloro-4,7-dimethylchromen-2-one;ethyl 3-oxobutanoate;7-hydroxy-4-methylchromen-2-one

C33H33ClO10 — CID 159980693

IUPACbenzene-1,3-diol;3-chloro-4,7-dimethylchromen-2-one;ethyl 3-oxobutanoate;7-hydroxy-4-methylchromen-2-one
SMILESCCOC(=O)CC(C)=O.Cc1cc(=O)oc2cc(O)ccc12.Cc1ccc2c(C)c(Cl)c(=O)oc2c1.Oc1cccc(O)c1
InChIInChI=1S/C11H9ClO2.C10H8O3.C6H10O3.C6H6O2/c1-6-3-4-8-7(2)10(12)11(13)14-9(8)5-6;1-6-4-10(12)13-9-5-7(11)2-3-8(6)9;1-3-9-6(8)4-5(2)7;7-5-2-1-3-6(8)4-5/h3-5H,1-2H3;2-5,11H,1H3;3-4H2,1-2H3;1-4,7-8H
InChIKeyOFSOVIZSUGFKSV-UHFFFAOYSA-N
MW625.07 g/mol
LogP6.50
Rot. Bonds3

About benzene-1,3-diol;3-chloro-4,7-dimethylchromen-2-one;ethyl 3-oxobutanoate;7-hydroxy-4-methylchromen-2-one

benzene-1,3-diol;3-chloro-4,7-dimethylchromen-2-one;ethyl 3-oxobutanoate;7-hydroxy-4-methylchromen-2-one (PubChem CID 159980693) has the molecular formula C33H33ClO10 and a molecular weight of 625.07 g/mol. Its IUPAC name is benzene-1,3-diol;3-chloro-4,7-dimethylchromen-2-one;ethyl 3-oxobutanoate;7-hydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Namebenzene-1,3-diol;3-chloro-4,7-dimethylchromen-2-one;ethyl 3-oxobutanoate;7-hydroxy-4-methylchromen-2-one
PubChem CID159980693
Molecular FormulaC33H33ClO10
Molecular Weight625.07 g/mol
Exact Mass624.18
IUPAC Namebenzene-1,3-diol;3-chloro-4,7-dimethylchromen-2-one;ethyl 3-oxobutanoate;7-hydroxy-4-methylchromen-2-one
SMILESCCOC(=O)CC(C)=O.Cc1cc(=O)oc2cc(O)ccc12.Cc1ccc2c(C)c(Cl)c(=O)oc2c1.Oc1cccc(O)c1
InChIInChI=1S/C11H9ClO2.C10H8O3.C6H10O3.C6H6O2/c1-6-3-4-8-7(2)10(12)11(13)14-9(8)5-6;1-6-4-10(12)13-9-5-7(11)2-3-8(6)9;1-3-9-6(8)4-5(2)7;7-5-2-1-3-6(8)4-5/h3-5H,1-2H3;2-5,11H,1H3;3-4H2,1-2H3;1-4,7-8H
InChIKeyOFSOVIZSUGFKSV-UHFFFAOYSA-N
XLogP6.50
TPSA164.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.07
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diol;3-chloro-4,7-dimethylchromen-2-one;ethyl 3-oxobutanoate;7-hydroxy-4-methylchromen-2-one?
The IUPAC name of benzene-1,3-diol;3-chloro-4,7-dimethylchromen-2-one;ethyl 3-oxobutanoate;7-hydroxy-4-methylchromen-2-one (CID 159980693) is benzene-1,3-diol;3-chloro-4,7-dimethylchromen-2-one;ethyl 3-oxobutanoate;7-hydroxy-4-methylchromen-2-one.
What is the SMILES notation for benzene-1,3-diol;3-chloro-4,7-dimethylchromen-2-one;ethyl 3-oxobutanoate;7-hydroxy-4-methylchromen-2-one?
The canonical SMILES for benzene-1,3-diol;3-chloro-4,7-dimethylchromen-2-one;ethyl 3-oxobutanoate;7-hydroxy-4-methylchromen-2-one is CCOC(=O)CC(C)=O.Cc1cc(=O)oc2cc(O)ccc12.Cc1ccc2c(C)c(Cl)c(=O)oc2c1.Oc1cccc(O)c1.
What is the InChIKey of benzene-1,3-diol;3-chloro-4,7-dimethylchromen-2-one;ethyl 3-oxobutanoate;7-hydroxy-4-methylchromen-2-one?
The InChIKey is OFSOVIZSUGFKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO2.C10H8O3.C6H10O3.C6H6O2/c1-6-3-4-8-7(2)10(12)11(13)14-9(8)5-6;1-6-4-10(12)13-9-5-7(11)2-3-8(6)9;1-3-9-6(8)4-5(2)7;7-5-2-1-3-6(8)4-5/h3-5H,1-2H3;2-5,11H,1H3;3-4H2,1-2H3;1-4,7-8H.
What are the key properties of benzene-1,3-diol;3-chloro-4,7-dimethylchromen-2-one;ethyl 3-oxobutanoate;7-hydroxy-4-methylchromen-2-one?
benzene-1,3-diol;3-chloro-4,7-dimethylchromen-2-one;ethyl 3-oxobutanoate;7-hydroxy-4-methylchromen-2-one has a molecular weight of 625.07 g/mol, XLogP of 6.50, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diol;3-chloro-4,7-dimethylchromen-2-one;ethyl 3-oxobutanoate;7-hydroxy-4-methylchromen-2-one is sourced from PubChem (CID 159980693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).