(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide

C24H25ClN2O5 — CID 24684308

IUPAC(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(CN3C(=O)CCC3=O)cc2)cc(Cl)c1OC(C)C
InChIInChI=1S/C24H25ClN2O5/c1-15(2)32-24-19(25)12-17(13-20(24)31-3)6-9-21(28)26-18-7-4-16(5-8-18)14-27-22(29)10-11-23(27)30/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,26,28)/b9-6+
InChIKeyNVGTXUMPGJIUDP-RMKNXTFCSA-N
MW456.93 g/mol
LogP4.44
Rot. Bonds8

About (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide

(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide (PubChem CID 24684308) has the molecular formula C24H25ClN2O5 and a molecular weight of 456.93 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide
PubChem CID24684308
Molecular FormulaC24H25ClN2O5
Molecular Weight456.93 g/mol
Exact Mass456.15
IUPAC Name(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(CN3C(=O)CCC3=O)cc2)cc(Cl)c1OC(C)C
InChIInChI=1S/C24H25ClN2O5/c1-15(2)32-24-19(25)12-17(13-20(24)31-3)6-9-21(28)26-18-7-4-16(5-8-18)14-27-22(29)10-11-23(27)30/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,26,28)/b9-6+
InChIKeyNVGTXUMPGJIUDP-RMKNXTFCSA-N
XLogP4.44
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide (CID 24684308) is (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccc(CN3C(=O)CCC3=O)cc2)cc(Cl)c1OC(C)C.
What is the InChIKey of (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide?
The InChIKey is NVGTXUMPGJIUDP-RMKNXTFCSA-N. The full InChI is InChI=1S/C24H25ClN2O5/c1-15(2)32-24-19(25)12-17(13-20(24)31-3)6-9-21(28)26-18-7-4-16(5-8-18)14-27-22(29)10-11-23(27)30/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,26,28)/b9-6+.
What are the key properties of (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide?
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide has a molecular weight of 456.93 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 24684308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).