3-(2,6-dichlorophenyl)-N-[4-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide

C30H20Cl4N2O3 — CID 3575829

IUPAC3-(2,6-dichlorophenyl)-N-[4-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide
SMILESO=C(C=Cc1c(Cl)cccc1Cl)Nc1ccc(Oc2ccc(NC(=O)C=Cc3c(Cl)cccc3Cl)cc2)cc1
InChIInChI=1S/C30H20Cl4N2O3/c31-25-3-1-4-26(32)23(25)15-17-29(37)35-19-7-11-21(12-8-19)39-22-13-9-20(10-14-22)36-30(38)18-16-24-27(33)5-2-6-28(24)34/h1-18H,(H,35,37)(H,36,38)
InChIKeyRDEUKJWICYMWSF-UHFFFAOYSA-N
MW598.31 g/mol
LogP9.40
Rot. Bonds8

About 3-(2,6-dichlorophenyl)-N-[4-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide

3-(2,6-dichlorophenyl)-N-[4-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide (PubChem CID 3575829) has the molecular formula C30H20Cl4N2O3 and a molecular weight of 598.31 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-N-[4-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-N-[4-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide
PubChem CID3575829
Molecular FormulaC30H20Cl4N2O3
Molecular Weight598.31 g/mol
Exact Mass596.02
IUPAC Name3-(2,6-dichlorophenyl)-N-[4-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide
SMILESO=C(C=Cc1c(Cl)cccc1Cl)Nc1ccc(Oc2ccc(NC(=O)C=Cc3c(Cl)cccc3Cl)cc2)cc1
InChIInChI=1S/C30H20Cl4N2O3/c31-25-3-1-4-26(32)23(25)15-17-29(37)35-19-7-11-21(12-8-19)39-22-13-9-20(10-14-22)36-30(38)18-16-24-27(33)5-2-6-28(24)34/h1-18H,(H,35,37)(H,36,38)
InChIKeyRDEUKJWICYMWSF-UHFFFAOYSA-N
XLogP9.40
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.31
LogP ≤ 59.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-chlorophenyl)-N-[4-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenoxy]phenyl]prop-2-enamide
CID 6242476
methyl N-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenyl]carbamate
CID 55804764
(E)-3-(2-chloro-6-fluorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 6282671
3-(2,6-dichlorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 732081
3-(4-chlorophenyl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 892966
3-(2,6-dichlorophenyl)-N-pyridin-3-ylprop-2-enamide
CID 5211022
3-(2,6-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 4198574
N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enamide
CID 4224887
(E)-3-(2-chloro-6-fluorophenyl)-N-[3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]prop-2-enamide
CID 6265107
(E)-3-thiophen-2-yl-N-[4-[4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]phenoxy]phenyl]prop-2-enamide
CID 2165477
3-(2-chloro-6-fluorophenyl)-N-pyridin-4-ylprop-2-enamide
CID 898451
(E)-3-(2-chloro-6-fluorophenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 6105621

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-N-[4-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide?
The IUPAC name of 3-(2,6-dichlorophenyl)-N-[4-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide (CID 3575829) is 3-(2,6-dichlorophenyl)-N-[4-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-N-[4-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide?
The canonical SMILES for 3-(2,6-dichlorophenyl)-N-[4-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide is O=C(C=Cc1c(Cl)cccc1Cl)Nc1ccc(Oc2ccc(NC(=O)C=Cc3c(Cl)cccc3Cl)cc2)cc1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-N-[4-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide?
The InChIKey is RDEUKJWICYMWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Cl4N2O3/c31-25-3-1-4-26(32)23(25)15-17-29(37)35-19-7-11-21(12-8-19)39-22-13-9-20(10-14-22)36-30(38)18-16-24-27(33)5-2-6-28(24)34/h1-18H,(H,35,37)(H,36,38).
What are the key properties of 3-(2,6-dichlorophenyl)-N-[4-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide?
3-(2,6-dichlorophenyl)-N-[4-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide has a molecular weight of 598.31 g/mol, XLogP of 9.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-N-[4-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 3575829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).