1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]tetradecylcarbamic acid

C33H43NO5 — CID 18184028

IUPAC1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]tetradecylcarbamic acid
SMILESCCCCCCCCCCCCCC(NC(=O)O)c1ccc(Oc2ccc(Oc3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C33H43NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-32(34-33(36)37)26-14-18-28(19-15-26)38-30-22-24-31(25-23-30)39-29-20-16-27(35)17-21-29/h14-25,32,34-35H,2-13H2,1H3,(H,36,37)
InChIKeyBSSZNAKQOHFRGZ-UHFFFAOYSA-N
MW533.71 g/mol
LogP9.99
Rot. Bonds18

About 1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]tetradecylcarbamic acid

1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]tetradecylcarbamic acid (PubChem CID 18184028) has the molecular formula C33H43NO5 and a molecular weight of 533.71 g/mol. Its IUPAC name is 1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]tetradecylcarbamic acid.

Molecular Properties

Compound Name1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]tetradecylcarbamic acid
PubChem CID18184028
Molecular FormulaC33H43NO5
Molecular Weight533.71 g/mol
Exact Mass533.31
IUPAC Name1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]tetradecylcarbamic acid
SMILESCCCCCCCCCCCCCC(NC(=O)O)c1ccc(Oc2ccc(Oc3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C33H43NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-32(34-33(36)37)26-14-18-28(19-15-26)38-30-22-24-31(25-23-30)39-29-20-16-27(35)17-21-29/h14-25,32,34-35H,2-13H2,1H3,(H,36,37)
InChIKeyBSSZNAKQOHFRGZ-UHFFFAOYSA-N
XLogP9.99
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.71
LogP ≤ 59.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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11-[[4-(4-hydroxyphenoxy)phenyl]carbamoylamino]-N-methyloctadecanamide
CID 70020028
4-(1-hydroxytridecyl)phenol
CID 57120972
4-hexadecan-7-ylphenol
CID 71320883
8-(4-hydroxyphenyl)octadecanoic acid
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4-(4-dodecylphenoxy)phenol
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4-(1-hydrazinylpentyl)phenol
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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]tetradecylcarbamic acid?
The IUPAC name of 1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]tetradecylcarbamic acid (CID 18184028) is 1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]tetradecylcarbamic acid.
What is the SMILES notation for 1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]tetradecylcarbamic acid?
The canonical SMILES for 1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]tetradecylcarbamic acid is CCCCCCCCCCCCCC(NC(=O)O)c1ccc(Oc2ccc(Oc3ccc(O)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]tetradecylcarbamic acid?
The InChIKey is BSSZNAKQOHFRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-32(34-33(36)37)26-14-18-28(19-15-26)38-30-22-24-31(25-23-30)39-29-20-16-27(35)17-21-29/h14-25,32,34-35H,2-13H2,1H3,(H,36,37).
What are the key properties of 1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]tetradecylcarbamic acid?
1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]tetradecylcarbamic acid has a molecular weight of 533.71 g/mol, XLogP of 9.99, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]tetradecylcarbamic acid is sourced from PubChem (CID 18184028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).