N-[3-[2-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]-N-hydroxypropanamide

C34H38ClNO8S — CID 57243703

IUPACN-[3-[2-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]-N-hydroxypropanamide
SMILESCCC(=O)N(O)C#CCc1cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCSc1ccc(Cl)cc1
InChIInChI=1S/C34H38ClNO8S/c1-6-32(37)36(38)15-7-8-22-18-23(19-29(39-2)33(22)43-16-17-45-26-11-9-25(35)10-12-26)27-13-14-28(44-27)24-20-30(40-3)34(42-5)31(21-24)41-4/h9-12,18-21,27-28,38H,6,8,13-14,16-17H2,1-5H3
InChIKeyNNZAAMFCFMNHIF-UHFFFAOYSA-N
MW656.20 g/mol
LogP7.27
Rot. Bonds13

About N-[3-[2-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]-N-hydroxypropanamide

N-[3-[2-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]-N-hydroxypropanamide (PubChem CID 57243703) has the molecular formula C34H38ClNO8S and a molecular weight of 656.20 g/mol. Its IUPAC name is N-[3-[2-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]-N-hydroxypropanamide.

Molecular Properties

Compound NameN-[3-[2-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]-N-hydroxypropanamide
PubChem CID57243703
Molecular FormulaC34H38ClNO8S
Molecular Weight656.20 g/mol
Exact Mass655.20
IUPAC NameN-[3-[2-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]-N-hydroxypropanamide
SMILESCCC(=O)N(O)C#CCc1cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCSc1ccc(Cl)cc1
InChIInChI=1S/C34H38ClNO8S/c1-6-32(37)36(38)15-7-8-22-18-23(19-29(39-2)33(22)43-16-17-45-26-11-9-25(35)10-12-26)27-13-14-28(44-27)24-20-30(40-3)34(42-5)31(21-24)41-4/h9-12,18-21,27-28,38H,6,8,13-14,16-17H2,1-5H3
InChIKeyNNZAAMFCFMNHIF-UHFFFAOYSA-N
XLogP7.27
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.20
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]-N-hydroxypropanamide?
The IUPAC name of N-[3-[2-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]-N-hydroxypropanamide (CID 57243703) is N-[3-[2-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]-N-hydroxypropanamide.
What is the SMILES notation for N-[3-[2-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]-N-hydroxypropanamide?
The canonical SMILES for N-[3-[2-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]-N-hydroxypropanamide is CCC(=O)N(O)C#CCc1cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCSc1ccc(Cl)cc1.
What is the InChIKey of N-[3-[2-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]-N-hydroxypropanamide?
The InChIKey is NNZAAMFCFMNHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClNO8S/c1-6-32(37)36(38)15-7-8-22-18-23(19-29(39-2)33(22)43-16-17-45-26-11-9-25(35)10-12-26)27-13-14-28(44-27)24-20-30(40-3)34(42-5)31(21-24)41-4/h9-12,18-21,27-28,38H,6,8,13-14,16-17H2,1-5H3.
What are the key properties of N-[3-[2-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]-N-hydroxypropanamide?
N-[3-[2-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]-N-hydroxypropanamide has a molecular weight of 656.20 g/mol, XLogP of 7.27, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]-N-hydroxypropanamide is sourced from PubChem (CID 57243703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).