(2-pentadecylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate

C29H41Cl2NO3 — CID 101298599

IUPAC(2-pentadecylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate
SMILESCCCCCCCCCCCCCCCc1ccccc1OC(=O)Nc1cc(Cl)c(C)c(Cl)c1O
InChIInChI=1S/C29H41Cl2NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-19-16-17-20-26(23)35-29(34)32-25-21-24(30)22(2)27(31)28(25)33/h16-17,19-21,33H,3-15,18H2,1-2H3,(H,32,34)
InChIKeyLQGCSEAVERAICO-UHFFFAOYSA-N
MW522.56 g/mol
LogP10.25
Rot. Bonds16

About (2-pentadecylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate

(2-pentadecylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate (PubChem CID 101298599) has the molecular formula C29H41Cl2NO3 and a molecular weight of 522.56 g/mol. Its IUPAC name is (2-pentadecylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate.

Molecular Properties

Compound Name(2-pentadecylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate
PubChem CID101298599
Molecular FormulaC29H41Cl2NO3
Molecular Weight522.56 g/mol
Exact Mass521.25
IUPAC Name(2-pentadecylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate
SMILESCCCCCCCCCCCCCCCc1ccccc1OC(=O)Nc1cc(Cl)c(C)c(Cl)c1O
InChIInChI=1S/C29H41Cl2NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-19-16-17-20-26(23)35-29(34)32-25-21-24(30)22(2)27(31)28(25)33/h16-17,19-21,33H,3-15,18H2,1-2H3,(H,32,34)
InChIKeyLQGCSEAVERAICO-UHFFFAOYSA-N
XLogP10.25
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.56
LogP ≤ 510.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-2-(2-undecylphenoxy)acetamide
CID 101298619
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-2-(2-tridecylphenoxy)propanamide
CID 101298692
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-(2-octylphenoxy)propanamide
CID 101298643
(3-octylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate
CID 101298579
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-2-octadecoxybenzamide
CID 5236290
(2-dodecylphenyl) N-phenylcarbamate
CID 141284635
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)octadecanamide
CID 154397523
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-2-(3-nonylphenoxy)propanamide
CID 101298681
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-2-(3-tetradecylphenoxy)acetamide
CID 101298629
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-(3-pentylphenoxy)propanamide
CID 101298635
ethyl (2-heptylphenyl) carbonate
CID 67181360
(2-hexylphenyl) propanoate
CID 173224312

Frequently Asked Questions

What is the IUPAC name of (2-pentadecylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate?
The IUPAC name of (2-pentadecylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate (CID 101298599) is (2-pentadecylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate.
What is the SMILES notation for (2-pentadecylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate?
The canonical SMILES for (2-pentadecylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate is CCCCCCCCCCCCCCCc1ccccc1OC(=O)Nc1cc(Cl)c(C)c(Cl)c1O.
What is the InChIKey of (2-pentadecylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate?
The InChIKey is LQGCSEAVERAICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41Cl2NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-19-16-17-20-26(23)35-29(34)32-25-21-24(30)22(2)27(31)28(25)33/h16-17,19-21,33H,3-15,18H2,1-2H3,(H,32,34).
What are the key properties of (2-pentadecylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate?
(2-pentadecylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate has a molecular weight of 522.56 g/mol, XLogP of 10.25, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pentadecylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate is sourced from PubChem (CID 101298599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).