(E)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

C23H23ClN2O5 — CID 55727276

IUPAC(E)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2cc(Cl)ccc2C(=O)N2CCCC2)cc2c1OCCO2
InChIInChI=1S/C23H23ClN2O5/c1-29-19-12-15(13-20-22(19)31-11-10-30-20)4-7-21(27)25-18-14-16(24)5-6-17(18)23(28)26-8-2-3-9-26/h4-7,12-14H,2-3,8-11H2,1H3,(H,25,27)/b7-4+
InChIKeyVZNYTGSWKQVYSE-QPJJXVBHSA-N
MW442.90 g/mol
LogP4.01
Rot. Bonds5

About (E)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

(E)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide (PubChem CID 55727276) has the molecular formula C23H23ClN2O5 and a molecular weight of 442.90 g/mol. Its IUPAC name is (E)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
PubChem CID55727276
Molecular FormulaC23H23ClN2O5
Molecular Weight442.90 g/mol
Exact Mass442.13
IUPAC Name(E)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2cc(Cl)ccc2C(=O)N2CCCC2)cc2c1OCCO2
InChIInChI=1S/C23H23ClN2O5/c1-29-19-12-15(13-20-22(19)31-11-10-30-20)4-7-21(27)25-18-14-16(24)5-6-17(18)23(28)26-8-2-3-9-26/h4-7,12-14H,2-3,8-11H2,1H3,(H,25,27)/b7-4+
InChIKeyVZNYTGSWKQVYSE-QPJJXVBHSA-N
XLogP4.01
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 46437256
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 8891200
N-(2,3-difluorophenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 76871539
(E)-N-(2-ethylsulfonylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 55613509
(E)-N-[2-(pyrrolidine-1-carbonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26706811
(E)-N-(2,6-difluorophenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 51188992
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 16559516
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 16559489
(E)-N-[2-(difluoromethylsulfanyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 36672954
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 6234232
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 35275643
(E)-N-(3-acetamido-4-methylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 55747060

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The IUPAC name of (E)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide (CID 55727276) is (E)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2cc(Cl)ccc2C(=O)N2CCCC2)cc2c1OCCO2.
What is the InChIKey of (E)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The InChIKey is VZNYTGSWKQVYSE-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H23ClN2O5/c1-29-19-12-15(13-20-22(19)31-11-10-30-20)4-7-21(27)25-18-14-16(24)5-6-17(18)23(28)26-8-2-3-9-26/h4-7,12-14H,2-3,8-11H2,1H3,(H,25,27)/b7-4+.
What are the key properties of (E)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
(E)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide has a molecular weight of 442.90 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is sourced from PubChem (CID 55727276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).