3-[(8-chloro-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]pentanedioic acid

C16H17ClO6 — CID 154120057

IUPAC3-[(8-chloro-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]pentanedioic acid
SMILESO=C(O)CC(CC(=O)O)CC1CC(=O)c2c(O)ccc(Cl)c2C1
InChIInChI=1S/C16H17ClO6/c17-11-1-2-12(18)16-10(11)4-8(5-13(16)19)3-9(6-14(20)21)7-15(22)23/h1-2,8-9,18H,3-7H2,(H,20,21)(H,22,23)
InChIKeyFBXMWAWEEWPDQK-UHFFFAOYSA-N
MW340.76 g/mol
LogP2.75
Rot. Bonds6

About 3-[(8-chloro-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]pentanedioic acid

3-[(8-chloro-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]pentanedioic acid (PubChem CID 154120057) has the molecular formula C16H17ClO6 and a molecular weight of 340.76 g/mol. Its IUPAC name is 3-[(8-chloro-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]pentanedioic acid.

Molecular Properties

Compound Name3-[(8-chloro-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]pentanedioic acid
PubChem CID154120057
Molecular FormulaC16H17ClO6
Molecular Weight340.76 g/mol
Exact Mass340.07
IUPAC Name3-[(8-chloro-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]pentanedioic acid
SMILESO=C(O)CC(CC(=O)O)CC1CC(=O)c2c(O)ccc(Cl)c2C1
InChIInChI=1S/C16H17ClO6/c17-11-1-2-12(18)16-10(11)4-8(5-13(16)19)3-9(6-14(20)21)7-15(22)23/h1-2,8-9,18H,3-7H2,(H,20,21)(H,22,23)
InChIKeyFBXMWAWEEWPDQK-UHFFFAOYSA-N
XLogP2.75
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.76
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(8-chloro-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]pentanedioic acid?
The IUPAC name of 3-[(8-chloro-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]pentanedioic acid (CID 154120057) is 3-[(8-chloro-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]pentanedioic acid.
What is the SMILES notation for 3-[(8-chloro-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]pentanedioic acid?
The canonical SMILES for 3-[(8-chloro-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]pentanedioic acid is O=C(O)CC(CC(=O)O)CC1CC(=O)c2c(O)ccc(Cl)c2C1.
What is the InChIKey of 3-[(8-chloro-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]pentanedioic acid?
The InChIKey is FBXMWAWEEWPDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO6/c17-11-1-2-12(18)16-10(11)4-8(5-13(16)19)3-9(6-14(20)21)7-15(22)23/h1-2,8-9,18H,3-7H2,(H,20,21)(H,22,23).
What are the key properties of 3-[(8-chloro-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]pentanedioic acid?
3-[(8-chloro-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]pentanedioic acid has a molecular weight of 340.76 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-chloro-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]pentanedioic acid is sourced from PubChem (CID 154120057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).