7-chloro-9-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2,3,4,9-tetrahydroxanthen-1-one

C28H27ClO2 — CID 177491683

IUPAC7-chloro-9-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2,3,4,9-tetrahydroxanthen-1-one
SMILESCc1cc(C2C3=C(CCCC3=O)Oc3ccc(Cl)cc32)c2c(C)ccc(C(C)C)cc1-2
InChIInChI=1S/C28H27ClO2/c1-15(2)18-9-8-16(3)26-20(13-18)17(4)12-22(26)27-21-14-19(29)10-11-24(21)31-25-7-5-6-23(30)28(25)27/h8-15,27H,5-7H2,1-4H3
InChIKeyCTKVQKNTDBIMPZ-UHFFFAOYSA-N
MW430.98 g/mol
LogP7.72
Rot. Bonds2

About 7-chloro-9-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2,3,4,9-tetrahydroxanthen-1-one

7-chloro-9-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2,3,4,9-tetrahydroxanthen-1-one (PubChem CID 177491683) has the molecular formula C28H27ClO2 and a molecular weight of 430.98 g/mol. Its IUPAC name is 7-chloro-9-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2,3,4,9-tetrahydroxanthen-1-one.

Molecular Properties

Compound Name7-chloro-9-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2,3,4,9-tetrahydroxanthen-1-one
PubChem CID177491683
Molecular FormulaC28H27ClO2
Molecular Weight430.98 g/mol
Exact Mass430.17
IUPAC Name7-chloro-9-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2,3,4,9-tetrahydroxanthen-1-one
SMILESCc1cc(C2C3=C(CCCC3=O)Oc3ccc(Cl)cc32)c2c(C)ccc(C(C)C)cc1-2
InChIInChI=1S/C28H27ClO2/c1-15(2)18-9-8-16(3)26-20(13-18)17(4)12-22(26)27-21-14-19(29)10-11-24(21)31-25-7-5-6-23(30)28(25)27/h8-15,27H,5-7H2,1-4H3
InChIKeyCTKVQKNTDBIMPZ-UHFFFAOYSA-N
XLogP7.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-9-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2,3,4,9-tetrahydroxanthen-1-one?
The IUPAC name of 7-chloro-9-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2,3,4,9-tetrahydroxanthen-1-one (CID 177491683) is 7-chloro-9-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2,3,4,9-tetrahydroxanthen-1-one.
What is the SMILES notation for 7-chloro-9-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2,3,4,9-tetrahydroxanthen-1-one?
The canonical SMILES for 7-chloro-9-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2,3,4,9-tetrahydroxanthen-1-one is Cc1cc(C2C3=C(CCCC3=O)Oc3ccc(Cl)cc32)c2c(C)ccc(C(C)C)cc1-2.
What is the InChIKey of 7-chloro-9-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2,3,4,9-tetrahydroxanthen-1-one?
The InChIKey is CTKVQKNTDBIMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClO2/c1-15(2)18-9-8-16(3)26-20(13-18)17(4)12-22(26)27-21-14-19(29)10-11-24(21)31-25-7-5-6-23(30)28(25)27/h8-15,27H,5-7H2,1-4H3.
What are the key properties of 7-chloro-9-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2,3,4,9-tetrahydroxanthen-1-one?
7-chloro-9-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2,3,4,9-tetrahydroxanthen-1-one has a molecular weight of 430.98 g/mol, XLogP of 7.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-9-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2,3,4,9-tetrahydroxanthen-1-one is sourced from PubChem (CID 177491683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).