N-butyl-5-[4-[(3S,4S)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl]phenoxy]-N-methylpentanamide

C34H43NO4 — CID 162677209

IUPACN-butyl-5-[4-[(3S,4S)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl]phenoxy]-N-methylpentanamide
SMILESCCCCN(C)C(=O)CCCCOc1ccc([C@H]2c3ccc(OC)cc3OC(C)(C)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C34H43NO4/c1-6-7-22-35(4)31(36)15-11-12-23-38-27-18-16-25(17-19-27)32-29-21-20-28(37-5)24-30(29)39-34(2,3)33(32)26-13-9-8-10-14-26/h8-10,13-14,16-21,24,32-33H,6-7,11-12,15,22-23H2,1-5H3/t32-,33+/m0/s1
InChIKeyZDRLQVYLLFVASP-JHOUSYSJSA-N
MW529.72 g/mol
LogP7.59
Rot. Bonds12

About N-butyl-5-[4-[(3S,4S)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl]phenoxy]-N-methylpentanamide

N-butyl-5-[4-[(3S,4S)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl]phenoxy]-N-methylpentanamide (PubChem CID 162677209) has the molecular formula C34H43NO4 and a molecular weight of 529.72 g/mol. Its IUPAC name is N-butyl-5-[4-[(3S,4S)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl]phenoxy]-N-methylpentanamide.

Molecular Properties

Compound NameN-butyl-5-[4-[(3S,4S)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl]phenoxy]-N-methylpentanamide
PubChem CID162677209
Molecular FormulaC34H43NO4
Molecular Weight529.72 g/mol
Exact Mass529.32
IUPAC NameN-butyl-5-[4-[(3S,4S)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl]phenoxy]-N-methylpentanamide
SMILESCCCCN(C)C(=O)CCCCOc1ccc([C@H]2c3ccc(OC)cc3OC(C)(C)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C34H43NO4/c1-6-7-22-35(4)31(36)15-11-12-23-38-27-18-16-25(17-19-27)32-29-21-20-28(37-5)24-30(29)39-34(2,3)33(32)26-13-9-8-10-14-26/h8-10,13-14,16-21,24,32-33H,6-7,11-12,15,22-23H2,1-5H3/t32-,33+/m0/s1
InChIKeyZDRLQVYLLFVASP-JHOUSYSJSA-N
XLogP7.59
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.72
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N-butyl-5-[4-[(3S,4S)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl]phenoxy]-N-methylpentanamide?
The IUPAC name of N-butyl-5-[4-[(3S,4S)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl]phenoxy]-N-methylpentanamide (CID 162677209) is N-butyl-5-[4-[(3S,4S)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl]phenoxy]-N-methylpentanamide.
What is the SMILES notation for N-butyl-5-[4-[(3S,4S)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl]phenoxy]-N-methylpentanamide?
The canonical SMILES for N-butyl-5-[4-[(3S,4S)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl]phenoxy]-N-methylpentanamide is CCCCN(C)C(=O)CCCCOc1ccc([C@H]2c3ccc(OC)cc3OC(C)(C)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of N-butyl-5-[4-[(3S,4S)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl]phenoxy]-N-methylpentanamide?
The InChIKey is ZDRLQVYLLFVASP-JHOUSYSJSA-N. The full InChI is InChI=1S/C34H43NO4/c1-6-7-22-35(4)31(36)15-11-12-23-38-27-18-16-25(17-19-27)32-29-21-20-28(37-5)24-30(29)39-34(2,3)33(32)26-13-9-8-10-14-26/h8-10,13-14,16-21,24,32-33H,6-7,11-12,15,22-23H2,1-5H3/t32-,33+/m0/s1.
What are the key properties of N-butyl-5-[4-[(3S,4S)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl]phenoxy]-N-methylpentanamide?
N-butyl-5-[4-[(3S,4S)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl]phenoxy]-N-methylpentanamide has a molecular weight of 529.72 g/mol, XLogP of 7.59, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[4-[(3S,4S)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl]phenoxy]-N-methylpentanamide is sourced from PubChem (CID 162677209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).