N-hydroxy-N-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]butanamide

C30H39NO8 — CID 19921609

IUPACN-hydroxy-N-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]butanamide
SMILESCCCOc1c(CC#CN(O)C(=O)CCC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC
InChIInChI=1S/C30H39NO8/c1-7-10-28(32)31(33)14-9-11-20-16-21(17-25(34-3)29(20)38-15-8-2)23-12-13-24(39-23)22-18-26(35-4)30(37-6)27(19-22)36-5/h16-19,23-24,33H,7-8,10-13,15H2,1-6H3
InChIKeyUVRKYXMHLVIUDQ-UHFFFAOYSA-N
MW541.64 g/mol
LogP5.62
Rot. Bonds12

About N-hydroxy-N-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]butanamide

N-hydroxy-N-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]butanamide (PubChem CID 19921609) has the molecular formula C30H39NO8 and a molecular weight of 541.64 g/mol. Its IUPAC name is N-hydroxy-N-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]butanamide.

Molecular Properties

Compound NameN-hydroxy-N-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]butanamide
PubChem CID19921609
Molecular FormulaC30H39NO8
Molecular Weight541.64 g/mol
Exact Mass541.27
IUPAC NameN-hydroxy-N-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]butanamide
SMILESCCCOc1c(CC#CN(O)C(=O)CCC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC
InChIInChI=1S/C30H39NO8/c1-7-10-28(32)31(33)14-9-11-20-16-21(17-25(34-3)29(20)38-15-8-2)23-12-13-24(39-23)22-18-26(35-4)30(37-6)27(19-22)36-5/h16-19,23-24,33H,7-8,10-13,15H2,1-6H3
InChIKeyUVRKYXMHLVIUDQ-UHFFFAOYSA-N
XLogP5.62
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.64
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-hydroxy-N-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]butanamide?
The IUPAC name of N-hydroxy-N-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]butanamide (CID 19921609) is N-hydroxy-N-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]butanamide.
What is the SMILES notation for N-hydroxy-N-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]butanamide?
The canonical SMILES for N-hydroxy-N-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]butanamide is CCCOc1c(CC#CN(O)C(=O)CCC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC.
What is the InChIKey of N-hydroxy-N-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]butanamide?
The InChIKey is UVRKYXMHLVIUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO8/c1-7-10-28(32)31(33)14-9-11-20-16-21(17-25(34-3)29(20)38-15-8-2)23-12-13-24(39-23)22-18-26(35-4)30(37-6)27(19-22)36-5/h16-19,23-24,33H,7-8,10-13,15H2,1-6H3.
What are the key properties of N-hydroxy-N-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]butanamide?
N-hydroxy-N-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]butanamide has a molecular weight of 541.64 g/mol, XLogP of 5.62, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]butanamide is sourced from PubChem (CID 19921609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).