N-[[[4-chloro-4-(2,2-dichloro-1,1-difluoroethoxy)cyclohexa-1,5-dien-1-yl]-phenylmethylidene]amino]benzamide

C22H17Cl3F2N2O2 — CID 151790677

IUPACN-[[[4-chloro-4-(2,2-dichloro-1,1-difluoroethoxy)cyclohexa-1,5-dien-1-yl]-phenylmethylidene]amino]benzamide
SMILESO=C(NN=C(C1=CCC(Cl)(OC(F)(F)C(Cl)Cl)C=C1)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H17Cl3F2N2O2/c23-20(24)22(26,27)31-21(25)13-11-16(12-14-21)18(15-7-3-1-4-8-15)28-29-19(30)17-9-5-2-6-10-17/h1-13,20H,14H2,(H,29,30)
InChIKeyRWOABQCASFBZRC-UHFFFAOYSA-N
MW485.75 g/mol
LogP6.06
Rot. Bonds7

About N-[[[4-chloro-4-(2,2-dichloro-1,1-difluoroethoxy)cyclohexa-1,5-dien-1-yl]-phenylmethylidene]amino]benzamide

N-[[[4-chloro-4-(2,2-dichloro-1,1-difluoroethoxy)cyclohexa-1,5-dien-1-yl]-phenylmethylidene]amino]benzamide (PubChem CID 151790677) has the molecular formula C22H17Cl3F2N2O2 and a molecular weight of 485.75 g/mol. Its IUPAC name is N-[[[4-chloro-4-(2,2-dichloro-1,1-difluoroethoxy)cyclohexa-1,5-dien-1-yl]-phenylmethylidene]amino]benzamide.

Molecular Properties

Compound NameN-[[[4-chloro-4-(2,2-dichloro-1,1-difluoroethoxy)cyclohexa-1,5-dien-1-yl]-phenylmethylidene]amino]benzamide
PubChem CID151790677
Molecular FormulaC22H17Cl3F2N2O2
Molecular Weight485.75 g/mol
Exact Mass484.03
IUPAC NameN-[[[4-chloro-4-(2,2-dichloro-1,1-difluoroethoxy)cyclohexa-1,5-dien-1-yl]-phenylmethylidene]amino]benzamide
SMILESO=C(NN=C(C1=CCC(Cl)(OC(F)(F)C(Cl)Cl)C=C1)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H17Cl3F2N2O2/c23-20(24)22(26,27)31-21(25)13-11-16(12-14-21)18(15-7-3-1-4-8-15)28-29-19(30)17-9-5-2-6-10-17/h1-13,20H,14H2,(H,29,30)
InChIKeyRWOABQCASFBZRC-UHFFFAOYSA-N
XLogP6.06
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.75
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[[4-chloro-4-(2,2-dichloro-1,1-difluoroethoxy)cyclohexa-1,5-dien-1-yl]-phenylmethylidene]amino]benzamide?
The IUPAC name of N-[[[4-chloro-4-(2,2-dichloro-1,1-difluoroethoxy)cyclohexa-1,5-dien-1-yl]-phenylmethylidene]amino]benzamide (CID 151790677) is N-[[[4-chloro-4-(2,2-dichloro-1,1-difluoroethoxy)cyclohexa-1,5-dien-1-yl]-phenylmethylidene]amino]benzamide.
What is the SMILES notation for N-[[[4-chloro-4-(2,2-dichloro-1,1-difluoroethoxy)cyclohexa-1,5-dien-1-yl]-phenylmethylidene]amino]benzamide?
The canonical SMILES for N-[[[4-chloro-4-(2,2-dichloro-1,1-difluoroethoxy)cyclohexa-1,5-dien-1-yl]-phenylmethylidene]amino]benzamide is O=C(NN=C(C1=CCC(Cl)(OC(F)(F)C(Cl)Cl)C=C1)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[[[4-chloro-4-(2,2-dichloro-1,1-difluoroethoxy)cyclohexa-1,5-dien-1-yl]-phenylmethylidene]amino]benzamide?
The InChIKey is RWOABQCASFBZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3F2N2O2/c23-20(24)22(26,27)31-21(25)13-11-16(12-14-21)18(15-7-3-1-4-8-15)28-29-19(30)17-9-5-2-6-10-17/h1-13,20H,14H2,(H,29,30).
What are the key properties of N-[[[4-chloro-4-(2,2-dichloro-1,1-difluoroethoxy)cyclohexa-1,5-dien-1-yl]-phenylmethylidene]amino]benzamide?
N-[[[4-chloro-4-(2,2-dichloro-1,1-difluoroethoxy)cyclohexa-1,5-dien-1-yl]-phenylmethylidene]amino]benzamide has a molecular weight of 485.75 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4-chloro-4-(2,2-dichloro-1,1-difluoroethoxy)cyclohexa-1,5-dien-1-yl]-phenylmethylidene]amino]benzamide is sourced from PubChem (CID 151790677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).