methyl N-[4-(7,7-dichloroheptoxy)phenyl]carbamate

C15H21Cl2NO3 — CID 67275580

IUPACmethyl N-[4-(7,7-dichloroheptoxy)phenyl]carbamate
SMILESCOC(=O)Nc1ccc(OCCCCCCC(Cl)Cl)cc1
InChIInChI=1S/C15H21Cl2NO3/c1-20-15(19)18-12-7-9-13(10-8-12)21-11-5-3-2-4-6-14(16)17/h7-10,14H,2-6,11H2,1H3,(H,18,19)
InChIKeyNKXHJPURWCHSHR-UHFFFAOYSA-N
MW334.24 g/mol
LogP5.00
Rot. Bonds9

About methyl N-[4-(7,7-dichloroheptoxy)phenyl]carbamate

methyl N-[4-(7,7-dichloroheptoxy)phenyl]carbamate (PubChem CID 67275580) has the molecular formula C15H21Cl2NO3 and a molecular weight of 334.24 g/mol. Its IUPAC name is methyl N-[4-(7,7-dichloroheptoxy)phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(7,7-dichloroheptoxy)phenyl]carbamate
PubChem CID67275580
Molecular FormulaC15H21Cl2NO3
Molecular Weight334.24 g/mol
Exact Mass333.09
IUPAC Namemethyl N-[4-(7,7-dichloroheptoxy)phenyl]carbamate
SMILESCOC(=O)Nc1ccc(OCCCCCCC(Cl)Cl)cc1
InChIInChI=1S/C15H21Cl2NO3/c1-20-15(19)18-12-7-9-13(10-8-12)21-11-5-3-2-4-6-14(16)17/h7-10,14H,2-6,11H2,1H3,(H,18,19)
InChIKeyNKXHJPURWCHSHR-UHFFFAOYSA-N
XLogP5.00
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[4-(6-bromohexoxy)phenyl]carbamate
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N-[4-[(5S)-5-amino-6-sulfanylhexoxy]phenyl]acetamide
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methyl N-[4-[2-[acetyl(methyl)amino]ethoxy]phenyl]carbamate
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tert-butyl N-[4-(2-methoxyethoxy)phenyl]carbamate
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N-[4-(3-chloropropoxy)phenyl]acetamide
CID 5147668
methyl N-[4-[[4-[[6-ethyl-11-[[4-[[4-(methoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]undecoxy]carbonylamino]phenyl]methyl]phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(7,7-dichloroheptoxy)phenyl]carbamate?
The IUPAC name of methyl N-[4-(7,7-dichloroheptoxy)phenyl]carbamate (CID 67275580) is methyl N-[4-(7,7-dichloroheptoxy)phenyl]carbamate.
What is the SMILES notation for methyl N-[4-(7,7-dichloroheptoxy)phenyl]carbamate?
The canonical SMILES for methyl N-[4-(7,7-dichloroheptoxy)phenyl]carbamate is COC(=O)Nc1ccc(OCCCCCCC(Cl)Cl)cc1.
What is the InChIKey of methyl N-[4-(7,7-dichloroheptoxy)phenyl]carbamate?
The InChIKey is NKXHJPURWCHSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2NO3/c1-20-15(19)18-12-7-9-13(10-8-12)21-11-5-3-2-4-6-14(16)17/h7-10,14H,2-6,11H2,1H3,(H,18,19).
What are the key properties of methyl N-[4-(7,7-dichloroheptoxy)phenyl]carbamate?
methyl N-[4-(7,7-dichloroheptoxy)phenyl]carbamate has a molecular weight of 334.24 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(7,7-dichloroheptoxy)phenyl]carbamate is sourced from PubChem (CID 67275580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).