propan-2-yl N-[1,2-bis[4-(4-chlorophenoxy)phenoxy]ethyl]carbamate

C30H27Cl2NO6 — CID 70585288

IUPACpropan-2-yl N-[1,2-bis[4-(4-chlorophenoxy)phenoxy]ethyl]carbamate
SMILESCC(C)OC(=O)NC(COc1ccc(Oc2ccc(Cl)cc2)cc1)Oc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H27Cl2NO6/c1-20(2)36-30(34)33-29(39-28-17-15-27(16-18-28)38-25-9-5-22(32)6-10-25)19-35-23-11-13-26(14-12-23)37-24-7-3-21(31)4-8-24/h3-18,20,29H,19H2,1-2H3,(H,33,34)
InChIKeyDXSZFCKKPGDSAB-UHFFFAOYSA-N
MW568.45 g/mol
LogP8.50
Rot. Bonds11

About propan-2-yl N-[1,2-bis[4-(4-chlorophenoxy)phenoxy]ethyl]carbamate

propan-2-yl N-[1,2-bis[4-(4-chlorophenoxy)phenoxy]ethyl]carbamate (PubChem CID 70585288) has the molecular formula C30H27Cl2NO6 and a molecular weight of 568.45 g/mol. Its IUPAC name is propan-2-yl N-[1,2-bis[4-(4-chlorophenoxy)phenoxy]ethyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[1,2-bis[4-(4-chlorophenoxy)phenoxy]ethyl]carbamate
PubChem CID70585288
Molecular FormulaC30H27Cl2NO6
Molecular Weight568.45 g/mol
Exact Mass567.12
IUPAC Namepropan-2-yl N-[1,2-bis[4-(4-chlorophenoxy)phenoxy]ethyl]carbamate
SMILESCC(C)OC(=O)NC(COc1ccc(Oc2ccc(Cl)cc2)cc1)Oc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H27Cl2NO6/c1-20(2)36-30(34)33-29(39-28-17-15-27(16-18-28)38-25-9-5-22(32)6-10-25)19-35-23-11-13-26(14-12-23)37-24-7-3-21(31)4-8-24/h3-18,20,29H,19H2,1-2H3,(H,33,34)
InChIKeyDXSZFCKKPGDSAB-UHFFFAOYSA-N
XLogP8.50
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.45
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-(4-propan-2-yloxyphenoxy)phenoxy]propan-2-yl]acetamide;N-[(2S)-1-[4-(4-propan-2-yloxyphenoxy)phenoxy]propan-2-yl]acetamide;sulfane
CID 159823460
methyl 3-(4-chlorophenoxy)-2-methylpropanoate
CID 43537622
2-[4-(4-chlorophenoxy)phenoxy]propyl acetate
CID 54569126
(2S)-3-(4-chlorophenoxy)-2-methylpropanoic acid
CID 10353214
2-(4-chlorophenoxy)-N-[4-(2-methylpropoxy)phenyl]propanamide
CID 4940648
propan-2-yl N-(4-chlorophenyl)carbamate
CID 16712
methyl (2S)-2-amino-3-(4-chlorophenoxy)propanoate
CID 99737689
4-(4-chlorophenoxy)pentan-2-one
CID 64698945
2-(4-chlorophenoxy)-2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]acetic acid
CID 22761125
2-(4-chlorophenyl)-N-[1-(4-methoxyphenoxy)propan-2-yl]acetamide
CID 132651656
propan-2-yl N-[1-[1-(4-methoxyphenoxy)propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 141411372
3-[1-(4-chlorophenoxy)ethyl]-1,1-bis(2-methylpropyl)urea
CID 108879958

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[1,2-bis[4-(4-chlorophenoxy)phenoxy]ethyl]carbamate?
The IUPAC name of propan-2-yl N-[1,2-bis[4-(4-chlorophenoxy)phenoxy]ethyl]carbamate (CID 70585288) is propan-2-yl N-[1,2-bis[4-(4-chlorophenoxy)phenoxy]ethyl]carbamate.
What is the SMILES notation for propan-2-yl N-[1,2-bis[4-(4-chlorophenoxy)phenoxy]ethyl]carbamate?
The canonical SMILES for propan-2-yl N-[1,2-bis[4-(4-chlorophenoxy)phenoxy]ethyl]carbamate is CC(C)OC(=O)NC(COc1ccc(Oc2ccc(Cl)cc2)cc1)Oc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of propan-2-yl N-[1,2-bis[4-(4-chlorophenoxy)phenoxy]ethyl]carbamate?
The InChIKey is DXSZFCKKPGDSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2NO6/c1-20(2)36-30(34)33-29(39-28-17-15-27(16-18-28)38-25-9-5-22(32)6-10-25)19-35-23-11-13-26(14-12-23)37-24-7-3-21(31)4-8-24/h3-18,20,29H,19H2,1-2H3,(H,33,34).
What are the key properties of propan-2-yl N-[1,2-bis[4-(4-chlorophenoxy)phenoxy]ethyl]carbamate?
propan-2-yl N-[1,2-bis[4-(4-chlorophenoxy)phenoxy]ethyl]carbamate has a molecular weight of 568.45 g/mol, XLogP of 8.50, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[1,2-bis[4-(4-chlorophenoxy)phenoxy]ethyl]carbamate is sourced from PubChem (CID 70585288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).