4-hydroxybutan-2-yl 2-(6-chloro-9H-carbazol-2-yl)propanoate;3-hydroxybutyl 2-(6-chloro-9H-carbazol-2-yl)propanoate

C38H40Cl2N2O6 — CID 129318810

IUPAC4-hydroxybutan-2-yl 2-(6-chloro-9H-carbazol-2-yl)propanoate;3-hydroxybutyl 2-(6-chloro-9H-carbazol-2-yl)propanoate
SMILESCC(CCO)OC(=O)C(C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12.CC(O)CCOC(=O)C(C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIInChI=1S/2C19H20ClNO3/c1-11(22)7-8-24-19(23)12(2)13-3-5-15-16-10-14(20)4-6-17(16)21-18(15)9-13;1-11(7-8-22)24-19(23)12(2)13-3-5-15-16-10-14(20)4-6-17(16)21-18(15)9-13/h2*3-6,9-12,21-22H,7-8H2,1-2H3
InChIKeyIKDSPCUIMXDUCC-UHFFFAOYSA-N
MW691.65 g/mol
LogP8.78
Rot. Bonds10

About 4-hydroxybutan-2-yl 2-(6-chloro-9H-carbazol-2-yl)propanoate;3-hydroxybutyl 2-(6-chloro-9H-carbazol-2-yl)propanoate

4-hydroxybutan-2-yl 2-(6-chloro-9H-carbazol-2-yl)propanoate;3-hydroxybutyl 2-(6-chloro-9H-carbazol-2-yl)propanoate (PubChem CID 129318810) has the molecular formula C38H40Cl2N2O6 and a molecular weight of 691.65 g/mol. Its IUPAC name is 4-hydroxybutan-2-yl 2-(6-chloro-9H-carbazol-2-yl)propanoate;3-hydroxybutyl 2-(6-chloro-9H-carbazol-2-yl)propanoate.

Molecular Properties

Compound Name4-hydroxybutan-2-yl 2-(6-chloro-9H-carbazol-2-yl)propanoate;3-hydroxybutyl 2-(6-chloro-9H-carbazol-2-yl)propanoate
PubChem CID129318810
Molecular FormulaC38H40Cl2N2O6
Molecular Weight691.65 g/mol
Exact Mass690.23
IUPAC Name4-hydroxybutan-2-yl 2-(6-chloro-9H-carbazol-2-yl)propanoate;3-hydroxybutyl 2-(6-chloro-9H-carbazol-2-yl)propanoate
SMILESCC(CCO)OC(=O)C(C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12.CC(O)CCOC(=O)C(C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIInChI=1S/2C19H20ClNO3/c1-11(22)7-8-24-19(23)12(2)13-3-5-15-16-10-14(20)4-6-17(16)21-18(15)9-13;1-11(7-8-22)24-19(23)12(2)13-3-5-15-16-10-14(20)4-6-17(16)21-18(15)9-13/h2*3-6,9-12,21-22H,7-8H2,1-2H3
InChIKeyIKDSPCUIMXDUCC-UHFFFAOYSA-N
XLogP8.78
TPSA124.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.65
LogP ≤ 58.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutan-2-yl 2-(6-chloro-9H-carbazol-2-yl)propanoate;3-hydroxybutyl 2-(6-chloro-9H-carbazol-2-yl)propanoate?
The IUPAC name of 4-hydroxybutan-2-yl 2-(6-chloro-9H-carbazol-2-yl)propanoate;3-hydroxybutyl 2-(6-chloro-9H-carbazol-2-yl)propanoate (CID 129318810) is 4-hydroxybutan-2-yl 2-(6-chloro-9H-carbazol-2-yl)propanoate;3-hydroxybutyl 2-(6-chloro-9H-carbazol-2-yl)propanoate.
What is the SMILES notation for 4-hydroxybutan-2-yl 2-(6-chloro-9H-carbazol-2-yl)propanoate;3-hydroxybutyl 2-(6-chloro-9H-carbazol-2-yl)propanoate?
The canonical SMILES for 4-hydroxybutan-2-yl 2-(6-chloro-9H-carbazol-2-yl)propanoate;3-hydroxybutyl 2-(6-chloro-9H-carbazol-2-yl)propanoate is CC(CCO)OC(=O)C(C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12.CC(O)CCOC(=O)C(C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12.
What is the InChIKey of 4-hydroxybutan-2-yl 2-(6-chloro-9H-carbazol-2-yl)propanoate;3-hydroxybutyl 2-(6-chloro-9H-carbazol-2-yl)propanoate?
The InChIKey is IKDSPCUIMXDUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H20ClNO3/c1-11(22)7-8-24-19(23)12(2)13-3-5-15-16-10-14(20)4-6-17(16)21-18(15)9-13;1-11(7-8-22)24-19(23)12(2)13-3-5-15-16-10-14(20)4-6-17(16)21-18(15)9-13/h2*3-6,9-12,21-22H,7-8H2,1-2H3.
What are the key properties of 4-hydroxybutan-2-yl 2-(6-chloro-9H-carbazol-2-yl)propanoate;3-hydroxybutyl 2-(6-chloro-9H-carbazol-2-yl)propanoate?
4-hydroxybutan-2-yl 2-(6-chloro-9H-carbazol-2-yl)propanoate;3-hydroxybutyl 2-(6-chloro-9H-carbazol-2-yl)propanoate has a molecular weight of 691.65 g/mol, XLogP of 8.78, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutan-2-yl 2-(6-chloro-9H-carbazol-2-yl)propanoate;3-hydroxybutyl 2-(6-chloro-9H-carbazol-2-yl)propanoate is sourced from PubChem (CID 129318810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).