2-[6-chloro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,9,11-tetraen-10-yl)naphthalen-2-yl]acetic acid

C24H20ClNO3 — CID 129163187

IUPAC2-[6-chloro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,9,11-tetraen-10-yl)naphthalen-2-yl]acetic acid
SMILESCc1cc2cc(Cl)ccc2c(-c2ccc3c4c2NCC=C4CCO3)c1CC(=O)O
InChIInChI=1S/C24H20ClNO3/c1-13-10-15-11-16(25)2-3-17(15)23(19(13)12-21(27)28)18-4-5-20-22-14(7-9-29-20)6-8-26-24(18)22/h2-6,10-11,26H,7-9,12H2,1H3,(H,27,28)
InChIKeyLZJQNLIITHVYII-UHFFFAOYSA-N
MW405.88 g/mol
LogP5.69
Rot. Bonds3

About 2-[6-chloro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,9,11-tetraen-10-yl)naphthalen-2-yl]acetic acid

2-[6-chloro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,9,11-tetraen-10-yl)naphthalen-2-yl]acetic acid (PubChem CID 129163187) has the molecular formula C24H20ClNO3 and a molecular weight of 405.88 g/mol. Its IUPAC name is 2-[6-chloro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,9,11-tetraen-10-yl)naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,9,11-tetraen-10-yl)naphthalen-2-yl]acetic acid
PubChem CID129163187
Molecular FormulaC24H20ClNO3
Molecular Weight405.88 g/mol
Exact Mass405.11
IUPAC Name2-[6-chloro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,9,11-tetraen-10-yl)naphthalen-2-yl]acetic acid
SMILESCc1cc2cc(Cl)ccc2c(-c2ccc3c4c2NCC=C4CCO3)c1CC(=O)O
InChIInChI=1S/C24H20ClNO3/c1-13-10-15-11-16(25)2-3-17(15)23(19(13)12-21(27)28)18-4-5-20-22-14(7-9-29-20)6-8-26-24(18)22/h2-6,10-11,26H,7-9,12H2,1H3,(H,27,28)
InChIKeyLZJQNLIITHVYII-UHFFFAOYSA-N
XLogP5.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.88
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[6-chloro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,9,11-tetraen-10-yl)naphthalen-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,9,11-tetraen-10-yl)naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-chloro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,9,11-tetraen-10-yl)naphthalen-2-yl]acetic acid (CID 129163187) is 2-[6-chloro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,9,11-tetraen-10-yl)naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,9,11-tetraen-10-yl)naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,9,11-tetraen-10-yl)naphthalen-2-yl]acetic acid is Cc1cc2cc(Cl)ccc2c(-c2ccc3c4c2NCC=C4CCO3)c1CC(=O)O.
What is the InChIKey of 2-[6-chloro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,9,11-tetraen-10-yl)naphthalen-2-yl]acetic acid?
The InChIKey is LZJQNLIITHVYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO3/c1-13-10-15-11-16(25)2-3-17(15)23(19(13)12-21(27)28)18-4-5-20-22-14(7-9-29-20)6-8-26-24(18)22/h2-6,10-11,26H,7-9,12H2,1H3,(H,27,28).
What are the key properties of 2-[6-chloro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,9,11-tetraen-10-yl)naphthalen-2-yl]acetic acid?
2-[6-chloro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,9,11-tetraen-10-yl)naphthalen-2-yl]acetic acid has a molecular weight of 405.88 g/mol, XLogP of 5.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,9,11-tetraen-10-yl)naphthalen-2-yl]acetic acid is sourced from PubChem (CID 129163187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).