tert-butyl-[3-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]propyl]carbamic acid

C32H41NO5 — CID 155012530

IUPACtert-butyl-[3-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]propyl]carbamic acid
SMILESCCCCCOc1ccc(-c2ccc(-c3ccc(OC)cc3OCCCN(C(=O)O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C32H41NO5/c1-6-7-8-21-37-27-16-14-25(15-17-27)24-10-12-26(13-11-24)29-19-18-28(36-5)23-30(29)38-22-9-20-33(31(34)35)32(2,3)4/h10-19,23H,6-9,20-22H2,1-5H3,(H,34,35)
InChIKeyZBZLGOHWVUILMS-UHFFFAOYSA-N
MW519.68 g/mol
LogP8.15
Rot. Bonds13

About tert-butyl-[3-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]propyl]carbamic acid

tert-butyl-[3-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]propyl]carbamic acid (PubChem CID 155012530) has the molecular formula C32H41NO5 and a molecular weight of 519.68 g/mol. Its IUPAC name is tert-butyl-[3-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]propyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[3-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]propyl]carbamic acid
PubChem CID155012530
Molecular FormulaC32H41NO5
Molecular Weight519.68 g/mol
Exact Mass519.30
IUPAC Nametert-butyl-[3-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]propyl]carbamic acid
SMILESCCCCCOc1ccc(-c2ccc(-c3ccc(OC)cc3OCCCN(C(=O)O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C32H41NO5/c1-6-7-8-21-37-27-16-14-25(15-17-27)24-10-12-26(13-11-24)29-19-18-28(36-5)23-30(29)38-22-9-20-33(31(34)35)32(2,3)4/h10-19,23H,6-9,20-22H2,1-5H3,(H,34,35)
InChIKeyZBZLGOHWVUILMS-UHFFFAOYSA-N
XLogP8.15
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.68
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]butan-1-amine
CID 138570577
2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 101371720
3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
CID 154106554
(3-octoxy-4-phenylphenyl) 4-heptoxybenzoate
CID 139630233
2-[2-[4-(4-hexylphenyl)phenyl]-5-methoxyphenoxy]ethanamine
CID 138570571
4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid
CID 67789630
4-(4-decoxyphenyl)-3-fluorobenzoic acid
CID 15156905
(2-docosoxy-4-methoxyphenyl)methanol
CID 53257210
2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene
CID 150766167
2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-(4-hydroxybutoxy)phenyl]methyl]urea
CID 154422073

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]propyl]carbamic acid?
The IUPAC name of tert-butyl-[3-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]propyl]carbamic acid (CID 155012530) is tert-butyl-[3-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]propyl]carbamic acid.
What is the SMILES notation for tert-butyl-[3-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]propyl]carbamic acid?
The canonical SMILES for tert-butyl-[3-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]propyl]carbamic acid is CCCCCOc1ccc(-c2ccc(-c3ccc(OC)cc3OCCCN(C(=O)O)C(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl-[3-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]propyl]carbamic acid?
The InChIKey is ZBZLGOHWVUILMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41NO5/c1-6-7-8-21-37-27-16-14-25(15-17-27)24-10-12-26(13-11-24)29-19-18-28(36-5)23-30(29)38-22-9-20-33(31(34)35)32(2,3)4/h10-19,23H,6-9,20-22H2,1-5H3,(H,34,35).
What are the key properties of tert-butyl-[3-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]propyl]carbamic acid?
tert-butyl-[3-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]propyl]carbamic acid has a molecular weight of 519.68 g/mol, XLogP of 8.15, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]propyl]carbamic acid is sourced from PubChem (CID 155012530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).