N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide

C23H14ClN3O5 — CID 76862848

IUPACN-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIInChI=1S/C23H14ClN3O5/c24-19-13-15(25-21(28)12-7-14-5-9-16(10-6-14)27(31)32)8-11-20(19)26-22(29)17-3-1-2-4-18(17)23(26)30/h1-13H,(H,25,28)
InChIKeyIBFLAANKQFAIMF-UHFFFAOYSA-N
MW447.83 g/mol
LogP4.70
Rot. Bonds5

About N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide

N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 76862848) has the molecular formula C23H14ClN3O5 and a molecular weight of 447.83 g/mol. Its IUPAC name is N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID76862848
Molecular FormulaC23H14ClN3O5
Molecular Weight447.83 g/mol
Exact Mass447.06
IUPAC NameN-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIInChI=1S/C23H14ClN3O5/c24-19-13-15(25-21(28)12-7-14-5-9-16(10-6-14)27(31)32)8-11-20(19)26-22(29)17-3-1-2-4-18(17)23(26)30/h1-13H,(H,25,28)
InChIKeyIBFLAANKQFAIMF-UHFFFAOYSA-N
XLogP4.70
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.83
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 56507188
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
(E)-N-(3-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 875691
(Z)-N-(4-nitrophenyl)-3-phenylprop-2-enamide
CID 92909984
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]buta-2,3-dienamide
CID 176547430
(E)-N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 1417660
3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5235335
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 55778627
N-[2-chloro-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide
CID 35350015
(E)-N-[3-(methylcarbamoylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 36824512
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
3-(4-nitrophenyl)-N-[3-[3-(4-nitrophenyl)prop-2-enoylamino]naphthalen-2-yl]prop-2-enamide
CID 3974611

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide (CID 76862848) is N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide is O=C(C=Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is IBFLAANKQFAIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN3O5/c24-19-13-15(25-21(28)12-7-14-5-9-16(10-6-14)27(31)32)8-11-20(19)26-22(29)17-3-1-2-4-18(17)23(26)30/h1-13H,(H,25,28).
What are the key properties of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide?
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 447.83 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 76862848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).