N-[(5E,7E)-8-fluoro-1-hydroxy-5-methyldeca-5,7,9-trien-4-yl]-1-hydroxy-3-phenylmethoxycyclobutane-1-carboxamide

C23H30FNO4 — CID 177007885

IUPACN-[(5E,7E)-8-fluoro-1-hydroxy-5-methyldeca-5,7,9-trien-4-yl]-1-hydroxy-3-phenylmethoxycyclobutane-1-carboxamide
SMILESC=C/C(F)=C\C=C(/C)C(CCCO)NC(=O)C1(O)CC(OCc2ccccc2)C1
InChIInChI=1S/C23H30FNO4/c1-3-19(24)12-11-17(2)21(10-7-13-26)25-22(27)23(28)14-20(15-23)29-16-18-8-5-4-6-9-18/h3-6,8-9,11-12,20-21,26,28H,1,7,10,13-16H2,2H3,(H,25,27)/b17-11+,19-12+
InChIKeyPMZJTXPATBHTQW-UCXDMDGBSA-N
MW403.49 g/mol
LogP3.34
Rot. Bonds11

About N-[(5E,7E)-8-fluoro-1-hydroxy-5-methyldeca-5,7,9-trien-4-yl]-1-hydroxy-3-phenylmethoxycyclobutane-1-carboxamide

N-[(5E,7E)-8-fluoro-1-hydroxy-5-methyldeca-5,7,9-trien-4-yl]-1-hydroxy-3-phenylmethoxycyclobutane-1-carboxamide (PubChem CID 177007885) has the molecular formula C23H30FNO4 and a molecular weight of 403.49 g/mol. Its IUPAC name is N-[(5E,7E)-8-fluoro-1-hydroxy-5-methyldeca-5,7,9-trien-4-yl]-1-hydroxy-3-phenylmethoxycyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[(5E,7E)-8-fluoro-1-hydroxy-5-methyldeca-5,7,9-trien-4-yl]-1-hydroxy-3-phenylmethoxycyclobutane-1-carboxamide
PubChem CID177007885
Molecular FormulaC23H30FNO4
Molecular Weight403.49 g/mol
Exact Mass403.22
IUPAC NameN-[(5E,7E)-8-fluoro-1-hydroxy-5-methyldeca-5,7,9-trien-4-yl]-1-hydroxy-3-phenylmethoxycyclobutane-1-carboxamide
SMILESC=C/C(F)=C\C=C(/C)C(CCCO)NC(=O)C1(O)CC(OCc2ccccc2)C1
InChIInChI=1S/C23H30FNO4/c1-3-19(24)12-11-17(2)21(10-7-13-26)25-22(27)23(28)14-20(15-23)29-16-18-8-5-4-6-9-18/h3-6,8-9,11-12,20-21,26,28H,1,7,10,13-16H2,2H3,(H,25,27)/b17-11+,19-12+
InChIKeyPMZJTXPATBHTQW-UCXDMDGBSA-N
XLogP3.34
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5E,7E)-8-fluoro-1-hydroxy-5-methyldeca-5,7,9-trien-4-yl]-1-hydroxy-3-phenylmethoxycyclobutane-1-carboxamide?
The IUPAC name of N-[(5E,7E)-8-fluoro-1-hydroxy-5-methyldeca-5,7,9-trien-4-yl]-1-hydroxy-3-phenylmethoxycyclobutane-1-carboxamide (CID 177007885) is N-[(5E,7E)-8-fluoro-1-hydroxy-5-methyldeca-5,7,9-trien-4-yl]-1-hydroxy-3-phenylmethoxycyclobutane-1-carboxamide.
What is the SMILES notation for N-[(5E,7E)-8-fluoro-1-hydroxy-5-methyldeca-5,7,9-trien-4-yl]-1-hydroxy-3-phenylmethoxycyclobutane-1-carboxamide?
The canonical SMILES for N-[(5E,7E)-8-fluoro-1-hydroxy-5-methyldeca-5,7,9-trien-4-yl]-1-hydroxy-3-phenylmethoxycyclobutane-1-carboxamide is C=C/C(F)=C\C=C(/C)C(CCCO)NC(=O)C1(O)CC(OCc2ccccc2)C1.
What is the InChIKey of N-[(5E,7E)-8-fluoro-1-hydroxy-5-methyldeca-5,7,9-trien-4-yl]-1-hydroxy-3-phenylmethoxycyclobutane-1-carboxamide?
The InChIKey is PMZJTXPATBHTQW-UCXDMDGBSA-N. The full InChI is InChI=1S/C23H30FNO4/c1-3-19(24)12-11-17(2)21(10-7-13-26)25-22(27)23(28)14-20(15-23)29-16-18-8-5-4-6-9-18/h3-6,8-9,11-12,20-21,26,28H,1,7,10,13-16H2,2H3,(H,25,27)/b17-11+,19-12+.
What are the key properties of N-[(5E,7E)-8-fluoro-1-hydroxy-5-methyldeca-5,7,9-trien-4-yl]-1-hydroxy-3-phenylmethoxycyclobutane-1-carboxamide?
N-[(5E,7E)-8-fluoro-1-hydroxy-5-methyldeca-5,7,9-trien-4-yl]-1-hydroxy-3-phenylmethoxycyclobutane-1-carboxamide has a molecular weight of 403.49 g/mol, XLogP of 3.34, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E,7E)-8-fluoro-1-hydroxy-5-methyldeca-5,7,9-trien-4-yl]-1-hydroxy-3-phenylmethoxycyclobutane-1-carboxamide is sourced from PubChem (CID 177007885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).