2-(4-chlorophenoxy)acetic acid;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate

C29H33ClN2O6 — CID 70622087

IUPAC2-(4-chlorophenoxy)acetic acid;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
SMILESCC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32.O=C(O)COc1ccc(Cl)cc1
InChIInChI=1S/C21H26N2O3.C8H7ClO3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2;9-6-1-3-7(4-2-6)12-5-8(10)11/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3;1-4H,5H2,(H,10,11)/t18-,20+,21+;/m1./s1
InChIKeyBXHCJNBNHOISIT-YAFGAGFVSA-N
MW541.04 g/mol
LogP4.76
Rot. Bonds5

About 2-(4-chlorophenoxy)acetic acid;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate

2-(4-chlorophenoxy)acetic acid;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate (PubChem CID 70622087) has the molecular formula C29H33ClN2O6 and a molecular weight of 541.04 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)acetic acid;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate.

Molecular Properties

Compound Name2-(4-chlorophenoxy)acetic acid;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
PubChem CID70622087
Molecular FormulaC29H33ClN2O6
Molecular Weight541.04 g/mol
Exact Mass540.20
IUPAC Name2-(4-chlorophenoxy)acetic acid;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
SMILESCC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32.O=C(O)COc1ccc(Cl)cc1
InChIInChI=1S/C21H26N2O3.C8H7ClO3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2;9-6-1-3-7(4-2-6)12-5-8(10)11/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3;1-4H,5H2,(H,10,11)/t18-,20+,21+;/m1./s1
InChIKeyBXHCJNBNHOISIT-YAFGAGFVSA-N
XLogP4.76
TPSA101.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.04
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(4-chlorophenoxy)acetic acid;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)acetic acid;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate?
The IUPAC name of 2-(4-chlorophenoxy)acetic acid;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate (CID 70622087) is 2-(4-chlorophenoxy)acetic acid;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate.
What is the SMILES notation for 2-(4-chlorophenoxy)acetic acid;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate?
The canonical SMILES for 2-(4-chlorophenoxy)acetic acid;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate is CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32.O=C(O)COc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)acetic acid;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate?
The InChIKey is BXHCJNBNHOISIT-YAFGAGFVSA-N. The full InChI is InChI=1S/C21H26N2O3.C8H7ClO3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2;9-6-1-3-7(4-2-6)12-5-8(10)11/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3;1-4H,5H2,(H,10,11)/t18-,20+,21+;/m1./s1.
What are the key properties of 2-(4-chlorophenoxy)acetic acid;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate?
2-(4-chlorophenoxy)acetic acid;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate has a molecular weight of 541.04 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)acetic acid;methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate is sourced from PubChem (CID 70622087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).