2-[5-[2-chloro-5-(4-phenylbutoxy)phenyl]pentanoyl-[(4-methoxyphenyl)methyl]amino]ethyl dihydrogen phosphate

C31H39ClNO7P — CID 168720688

IUPAC2-[5-[2-chloro-5-(4-phenylbutoxy)phenyl]pentanoyl-[(4-methoxyphenyl)methyl]amino]ethyl dihydrogen phosphate
SMILESCOc1ccc(CN(CCOP(=O)(O)O)C(=O)CCCCc2cc(OCCCCc3ccccc3)ccc2Cl)cc1
InChIInChI=1S/C31H39ClNO7P/c1-38-28-16-14-26(15-17-28)24-33(20-22-40-41(35,36)37)31(34)13-6-5-12-27-23-29(18-19-30(27)32)39-21-8-7-11-25-9-3-2-4-10-25/h2-4,9-10,14-19,23H,5-8,11-13,20-22,24H2,1H3,(H2,35,36,37)
InChIKeyVJMCNBLCSULKGP-UHFFFAOYSA-N
MW604.08 g/mol
LogP6.60
Rot. Bonds18

About 2-[5-[2-chloro-5-(4-phenylbutoxy)phenyl]pentanoyl-[(4-methoxyphenyl)methyl]amino]ethyl dihydrogen phosphate

2-[5-[2-chloro-5-(4-phenylbutoxy)phenyl]pentanoyl-[(4-methoxyphenyl)methyl]amino]ethyl dihydrogen phosphate (PubChem CID 168720688) has the molecular formula C31H39ClNO7P and a molecular weight of 604.08 g/mol. Its IUPAC name is 2-[5-[2-chloro-5-(4-phenylbutoxy)phenyl]pentanoyl-[(4-methoxyphenyl)methyl]amino]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[5-[2-chloro-5-(4-phenylbutoxy)phenyl]pentanoyl-[(4-methoxyphenyl)methyl]amino]ethyl dihydrogen phosphate
PubChem CID168720688
Molecular FormulaC31H39ClNO7P
Molecular Weight604.08 g/mol
Exact Mass603.22
IUPAC Name2-[5-[2-chloro-5-(4-phenylbutoxy)phenyl]pentanoyl-[(4-methoxyphenyl)methyl]amino]ethyl dihydrogen phosphate
SMILESCOc1ccc(CN(CCOP(=O)(O)O)C(=O)CCCCc2cc(OCCCCc3ccccc3)ccc2Cl)cc1
InChIInChI=1S/C31H39ClNO7P/c1-38-28-16-14-26(15-17-28)24-33(20-22-40-41(35,36)37)31(34)13-6-5-12-27-23-29(18-19-30(27)32)39-21-8-7-11-25-9-3-2-4-10-25/h2-4,9-10,14-19,23H,5-8,11-13,20-22,24H2,1H3,(H2,35,36,37)
InChIKeyVJMCNBLCSULKGP-UHFFFAOYSA-N
XLogP6.60
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.08
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-decoxyphenyl)propanoyl-(pyridin-4-ylmethyl)amino]ethyl dihydrogen phosphate
CID 168720699
N-benzyl-3-(3,4-dichlorophenoxy)-N-(2-hydroxyethyl)propanamide
CID 113222065
azane;3-[3-(3-decoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propylphosphonic acid
CID 175900304
4-amino-N-benzyl-N-[2-(4-methoxyphenyl)ethyl]pentanamide
CID 120562136
12-phenyldodecyl dihydrogen phosphate
CID 70388670
N-benzyl-4-hydroxy-N-(2-methoxyethyl)butanamide
CID 79205106
N,N-dibenzyl-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086505
4-chloro-N-ethyl-N-[(4-methoxyphenyl)methyl]butanamide
CID 63307538
3-[[6-[4-(2-chlorophenyl)butoxy]naphthalen-2-yl]methyl-(2-hydroxyethyl)amino]propanoic acid
CID 174496687
N-benzyl-2-(3-methoxyphenyl)-N-(2-phenylethyl)acetamide
CID 55331004
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
2-[4-[[(2,5-dichlorobenzoyl)-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid
CID 66775453

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-chloro-5-(4-phenylbutoxy)phenyl]pentanoyl-[(4-methoxyphenyl)methyl]amino]ethyl dihydrogen phosphate?
The IUPAC name of 2-[5-[2-chloro-5-(4-phenylbutoxy)phenyl]pentanoyl-[(4-methoxyphenyl)methyl]amino]ethyl dihydrogen phosphate (CID 168720688) is 2-[5-[2-chloro-5-(4-phenylbutoxy)phenyl]pentanoyl-[(4-methoxyphenyl)methyl]amino]ethyl dihydrogen phosphate.
What is the SMILES notation for 2-[5-[2-chloro-5-(4-phenylbutoxy)phenyl]pentanoyl-[(4-methoxyphenyl)methyl]amino]ethyl dihydrogen phosphate?
The canonical SMILES for 2-[5-[2-chloro-5-(4-phenylbutoxy)phenyl]pentanoyl-[(4-methoxyphenyl)methyl]amino]ethyl dihydrogen phosphate is COc1ccc(CN(CCOP(=O)(O)O)C(=O)CCCCc2cc(OCCCCc3ccccc3)ccc2Cl)cc1.
What is the InChIKey of 2-[5-[2-chloro-5-(4-phenylbutoxy)phenyl]pentanoyl-[(4-methoxyphenyl)methyl]amino]ethyl dihydrogen phosphate?
The InChIKey is VJMCNBLCSULKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClNO7P/c1-38-28-16-14-26(15-17-28)24-33(20-22-40-41(35,36)37)31(34)13-6-5-12-27-23-29(18-19-30(27)32)39-21-8-7-11-25-9-3-2-4-10-25/h2-4,9-10,14-19,23H,5-8,11-13,20-22,24H2,1H3,(H2,35,36,37).
What are the key properties of 2-[5-[2-chloro-5-(4-phenylbutoxy)phenyl]pentanoyl-[(4-methoxyphenyl)methyl]amino]ethyl dihydrogen phosphate?
2-[5-[2-chloro-5-(4-phenylbutoxy)phenyl]pentanoyl-[(4-methoxyphenyl)methyl]amino]ethyl dihydrogen phosphate has a molecular weight of 604.08 g/mol, XLogP of 6.60, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-chloro-5-(4-phenylbutoxy)phenyl]pentanoyl-[(4-methoxyphenyl)methyl]amino]ethyl dihydrogen phosphate is sourced from PubChem (CID 168720688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).