6-chloro-3-[(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]-4-hydroxychromen-2-one

C30H31ClO4 — CID 141484105

IUPAC6-chloro-3-[(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]-4-hydroxychromen-2-one
SMILESCC(C)(C)c1cc(C(c2ccccc2)c2c(O)c3cc(Cl)ccc3oc2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H31ClO4/c1-29(2,3)21-14-18(15-22(27(21)33)30(4,5)6)24(17-10-8-7-9-11-17)25-26(32)20-16-19(31)12-13-23(20)35-28(25)34/h7-16,24,32-33H,1-6H3
InChIKeyKYZAVENZQKWWFH-UHFFFAOYSA-N
MW491.03 g/mol
LogP7.63
Rot. Bonds3

About 6-chloro-3-[(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]-4-hydroxychromen-2-one

6-chloro-3-[(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]-4-hydroxychromen-2-one (PubChem CID 141484105) has the molecular formula C30H31ClO4 and a molecular weight of 491.03 g/mol. Its IUPAC name is 6-chloro-3-[(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name6-chloro-3-[(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]-4-hydroxychromen-2-one
PubChem CID141484105
Molecular FormulaC30H31ClO4
Molecular Weight491.03 g/mol
Exact Mass490.19
IUPAC Name6-chloro-3-[(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]-4-hydroxychromen-2-one
SMILESCC(C)(C)c1cc(C(c2ccccc2)c2c(O)c3cc(Cl)ccc3oc2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H31ClO4/c1-29(2,3)21-14-18(15-22(27(21)33)30(4,5)6)24(17-10-8-7-9-11-17)25-26(32)20-16-19(31)12-13-23(20)35-28(25)34/h7-16,24,32-33H,1-6H3
InChIKeyKYZAVENZQKWWFH-UHFFFAOYSA-N
XLogP7.63
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.03
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]-4-hydroxychromen-2-one?
The IUPAC name of 6-chloro-3-[(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]-4-hydroxychromen-2-one (CID 141484105) is 6-chloro-3-[(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 6-chloro-3-[(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]-4-hydroxychromen-2-one?
The canonical SMILES for 6-chloro-3-[(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]-4-hydroxychromen-2-one is CC(C)(C)c1cc(C(c2ccccc2)c2c(O)c3cc(Cl)ccc3oc2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 6-chloro-3-[(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]-4-hydroxychromen-2-one?
The InChIKey is KYZAVENZQKWWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClO4/c1-29(2,3)21-14-18(15-22(27(21)33)30(4,5)6)24(17-10-8-7-9-11-17)25-26(32)20-16-19(31)12-13-23(20)35-28(25)34/h7-16,24,32-33H,1-6H3.
What are the key properties of 6-chloro-3-[(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]-4-hydroxychromen-2-one?
6-chloro-3-[(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]-4-hydroxychromen-2-one has a molecular weight of 491.03 g/mol, XLogP of 7.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 141484105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).