3,10-dichloro-7-(3-chloro-4,6-dihydroxy-2-methylphenyl)-4,6,9-trihydroxy-2-methoxy-12,12-dimethyltetracen-5-one

C28H21Cl3O7 — CID 156580626

IUPAC3,10-dichloro-7-(3-chloro-4,6-dihydroxy-2-methylphenyl)-4,6,9-trihydroxy-2-methoxy-12,12-dimethyltetracen-5-one
SMILESCOc1cc2c(c(O)c1Cl)C(=O)c1c(cc3c(Cl)c(O)cc(-c4c(O)cc(O)c(Cl)c4C)c3c1O)C2(C)C
InChIInChI=1S/C28H21Cl3O7/c1-9-18(14(32)8-16(34)22(9)29)10-6-15(33)23(30)11-5-12-20(25(35)19(10)11)26(36)21-13(28(12,2)3)7-17(38-4)24(31)27(21)37/h5-8,32-35,37H,1-4H3
InChIKeyBACIOVJXBCLWBY-UHFFFAOYSA-N
MW575.83 g/mol
LogP7.18
Rot. Bonds2

About 3,10-dichloro-7-(3-chloro-4,6-dihydroxy-2-methylphenyl)-4,6,9-trihydroxy-2-methoxy-12,12-dimethyltetracen-5-one

3,10-dichloro-7-(3-chloro-4,6-dihydroxy-2-methylphenyl)-4,6,9-trihydroxy-2-methoxy-12,12-dimethyltetracen-5-one (PubChem CID 156580626) has the molecular formula C28H21Cl3O7 and a molecular weight of 575.83 g/mol. Its IUPAC name is 3,10-dichloro-7-(3-chloro-4,6-dihydroxy-2-methylphenyl)-4,6,9-trihydroxy-2-methoxy-12,12-dimethyltetracen-5-one.

Molecular Properties

Compound Name3,10-dichloro-7-(3-chloro-4,6-dihydroxy-2-methylphenyl)-4,6,9-trihydroxy-2-methoxy-12,12-dimethyltetracen-5-one
PubChem CID156580626
Molecular FormulaC28H21Cl3O7
Molecular Weight575.83 g/mol
Exact Mass574.04
IUPAC Name3,10-dichloro-7-(3-chloro-4,6-dihydroxy-2-methylphenyl)-4,6,9-trihydroxy-2-methoxy-12,12-dimethyltetracen-5-one
SMILESCOc1cc2c(c(O)c1Cl)C(=O)c1c(cc3c(Cl)c(O)cc(-c4c(O)cc(O)c(Cl)c4C)c3c1O)C2(C)C
InChIInChI=1S/C28H21Cl3O7/c1-9-18(14(32)8-16(34)22(9)29)10-6-15(33)23(30)11-5-12-20(25(35)19(10)11)26(36)21-13(28(12,2)3)7-17(38-4)24(31)27(21)37/h5-8,32-35,37H,1-4H3
InChIKeyBACIOVJXBCLWBY-UHFFFAOYSA-N
XLogP7.18
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.83
LogP ≤ 57.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,10-dichloro-7-(3-chloro-4,6-dihydroxy-2-methylphenyl)-4,6,9-trihydroxy-2-methoxy-12,12-dimethyltetracen-5-one?
The IUPAC name of 3,10-dichloro-7-(3-chloro-4,6-dihydroxy-2-methylphenyl)-4,6,9-trihydroxy-2-methoxy-12,12-dimethyltetracen-5-one (CID 156580626) is 3,10-dichloro-7-(3-chloro-4,6-dihydroxy-2-methylphenyl)-4,6,9-trihydroxy-2-methoxy-12,12-dimethyltetracen-5-one.
What is the SMILES notation for 3,10-dichloro-7-(3-chloro-4,6-dihydroxy-2-methylphenyl)-4,6,9-trihydroxy-2-methoxy-12,12-dimethyltetracen-5-one?
The canonical SMILES for 3,10-dichloro-7-(3-chloro-4,6-dihydroxy-2-methylphenyl)-4,6,9-trihydroxy-2-methoxy-12,12-dimethyltetracen-5-one is COc1cc2c(c(O)c1Cl)C(=O)c1c(cc3c(Cl)c(O)cc(-c4c(O)cc(O)c(Cl)c4C)c3c1O)C2(C)C.
What is the InChIKey of 3,10-dichloro-7-(3-chloro-4,6-dihydroxy-2-methylphenyl)-4,6,9-trihydroxy-2-methoxy-12,12-dimethyltetracen-5-one?
The InChIKey is BACIOVJXBCLWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl3O7/c1-9-18(14(32)8-16(34)22(9)29)10-6-15(33)23(30)11-5-12-20(25(35)19(10)11)26(36)21-13(28(12,2)3)7-17(38-4)24(31)27(21)37/h5-8,32-35,37H,1-4H3.
What are the key properties of 3,10-dichloro-7-(3-chloro-4,6-dihydroxy-2-methylphenyl)-4,6,9-trihydroxy-2-methoxy-12,12-dimethyltetracen-5-one?
3,10-dichloro-7-(3-chloro-4,6-dihydroxy-2-methylphenyl)-4,6,9-trihydroxy-2-methoxy-12,12-dimethyltetracen-5-one has a molecular weight of 575.83 g/mol, XLogP of 7.18, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dichloro-7-(3-chloro-4,6-dihydroxy-2-methylphenyl)-4,6,9-trihydroxy-2-methoxy-12,12-dimethyltetracen-5-one is sourced from PubChem (CID 156580626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).