6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-4-methylchromen-2-one

C29H17Cl2NO5 — CID 143309916

IUPAC6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-4-methylchromen-2-one
SMILESCc1c(C(c2c(O)c3cc(Cl)ccc3oc2=O)c2ccnc3ccccc23)c(=O)oc2ccc(Cl)cc12
InChIInChI=1S/C29H17Cl2NO5/c1-14-19-12-15(30)6-8-22(19)36-28(34)24(14)25(18-10-11-32-21-5-3-2-4-17(18)21)26-27(33)20-13-16(31)7-9-23(20)37-29(26)35/h2-13,25,33H,1H3
InChIKeyVRULXRKDRHBPIE-UHFFFAOYSA-N
MW530.36 g/mol
LogP6.95
Rot. Bonds3

About 6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-4-methylchromen-2-one

6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-4-methylchromen-2-one (PubChem CID 143309916) has the molecular formula C29H17Cl2NO5 and a molecular weight of 530.36 g/mol. Its IUPAC name is 6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-4-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-4-methylchromen-2-one
PubChem CID143309916
Molecular FormulaC29H17Cl2NO5
Molecular Weight530.36 g/mol
Exact Mass529.05
IUPAC Name6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-4-methylchromen-2-one
SMILESCc1c(C(c2c(O)c3cc(Cl)ccc3oc2=O)c2ccnc3ccccc23)c(=O)oc2ccc(Cl)cc12
InChIInChI=1S/C29H17Cl2NO5/c1-14-19-12-15(30)6-8-22(19)36-28(34)24(14)25(18-10-11-32-21-5-3-2-4-17(18)21)26-27(33)20-13-16(31)7-9-23(20)37-29(26)35/h2-13,25,33H,1H3
InChIKeyVRULXRKDRHBPIE-UHFFFAOYSA-N
XLogP6.95
TPSA93.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.36
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-7-methylchromen-2-one
CID 59746728
6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-4-hydroxychromen-2-one
CID 90677238
6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one
CID 54678108
6-chloro-3-[(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]-4-hydroxychromen-2-one
CID 141484105
3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 171352988
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2,3,4-trimethoxyphenyl)methyl]chromen-2-one
CID 54725152
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-pyridin-2-ylmethyl]chromen-2-one
CID 54682197
methyl 2,2-bis(6-chloro-4-hydroxy-2-oxochromen-3-yl)acetate
CID 54678009
6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-quinolin-2-ylmethyl]-4-hydroxychromen-2-one
CID 59746703
3-[(3,5-dibromo-2-hydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54732573
3-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-4-hydroxychromen-2-one
CID 102490093
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-propan-2-yloxyphenyl)methyl]chromen-2-one
CID 139833899

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-4-methylchromen-2-one?
The IUPAC name of 6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-4-methylchromen-2-one (CID 143309916) is 6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-4-methylchromen-2-one.
What is the SMILES notation for 6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-4-methylchromen-2-one?
The canonical SMILES for 6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-4-methylchromen-2-one is Cc1c(C(c2c(O)c3cc(Cl)ccc3oc2=O)c2ccnc3ccccc23)c(=O)oc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-4-methylchromen-2-one?
The InChIKey is VRULXRKDRHBPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17Cl2NO5/c1-14-19-12-15(30)6-8-22(19)36-28(34)24(14)25(18-10-11-32-21-5-3-2-4-17(18)21)26-27(33)20-13-16(31)7-9-23(20)37-29(26)35/h2-13,25,33H,1H3.
What are the key properties of 6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-4-methylchromen-2-one?
6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-4-methylchromen-2-one has a molecular weight of 530.36 g/mol, XLogP of 6.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-4-methylchromen-2-one is sourced from PubChem (CID 143309916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).