ethyl 3-[4-chloro-3-(hydroxymethyl)-5-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate

C32H38ClN3O5 — CID 166061472

IUPACethyl 3-[4-chloro-3-(hydroxymethyl)-5-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate
SMILESCCOC(=O)CC(c1cc(C)c(Cl)c(CO)c1)c1ccc2c(nnn2CCCCOCc2ccc(OC)cc2)c1C
InChIInChI=1S/C32H38ClN3O5/c1-5-41-30(38)18-28(24-16-21(2)31(33)25(17-24)19-37)27-12-13-29-32(22(27)3)34-35-36(29)14-6-7-15-40-20-23-8-10-26(39-4)11-9-23/h8-13,16-17,28,37H,5-7,14-15,18-20H2,1-4H3
InChIKeyXYDFWVGTQQUXPB-UHFFFAOYSA-N
MW580.13 g/mol
LogP6.28
Rot. Bonds14

About ethyl 3-[4-chloro-3-(hydroxymethyl)-5-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate

ethyl 3-[4-chloro-3-(hydroxymethyl)-5-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate (PubChem CID 166061472) has the molecular formula C32H38ClN3O5 and a molecular weight of 580.13 g/mol. Its IUPAC name is ethyl 3-[4-chloro-3-(hydroxymethyl)-5-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-chloro-3-(hydroxymethyl)-5-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate
PubChem CID166061472
Molecular FormulaC32H38ClN3O5
Molecular Weight580.13 g/mol
Exact Mass579.25
IUPAC Nameethyl 3-[4-chloro-3-(hydroxymethyl)-5-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate
SMILESCCOC(=O)CC(c1cc(C)c(Cl)c(CO)c1)c1ccc2c(nnn2CCCCOCc2ccc(OC)cc2)c1C
InChIInChI=1S/C32H38ClN3O5/c1-5-41-30(38)18-28(24-16-21(2)31(33)25(17-24)19-37)27-12-13-29-32(22(27)3)34-35-36(29)14-6-7-15-40-20-23-8-10-26(39-4)11-9-23/h8-13,16-17,28,37H,5-7,14-15,18-20H2,1-4H3
InChIKeyXYDFWVGTQQUXPB-UHFFFAOYSA-N
XLogP6.28
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.13
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-chloro-3-(hydroxymethyl)-5-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate?
The IUPAC name of ethyl 3-[4-chloro-3-(hydroxymethyl)-5-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate (CID 166061472) is ethyl 3-[4-chloro-3-(hydroxymethyl)-5-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-chloro-3-(hydroxymethyl)-5-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate?
The canonical SMILES for ethyl 3-[4-chloro-3-(hydroxymethyl)-5-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate is CCOC(=O)CC(c1cc(C)c(Cl)c(CO)c1)c1ccc2c(nnn2CCCCOCc2ccc(OC)cc2)c1C.
What is the InChIKey of ethyl 3-[4-chloro-3-(hydroxymethyl)-5-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate?
The InChIKey is XYDFWVGTQQUXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O5/c1-5-41-30(38)18-28(24-16-21(2)31(33)25(17-24)19-37)27-12-13-29-32(22(27)3)34-35-36(29)14-6-7-15-40-20-23-8-10-26(39-4)11-9-23/h8-13,16-17,28,37H,5-7,14-15,18-20H2,1-4H3.
What are the key properties of ethyl 3-[4-chloro-3-(hydroxymethyl)-5-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate?
ethyl 3-[4-chloro-3-(hydroxymethyl)-5-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate has a molecular weight of 580.13 g/mol, XLogP of 6.28, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-chloro-3-(hydroxymethyl)-5-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate is sourced from PubChem (CID 166061472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).