(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide

C24H28ClN3O5 — CID 55526930

IUPAC(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide
SMILESCCOc1c(Cl)cc(/C=C/C(=O)Nc2ccc(NC(=O)NCC3CCCO3)cc2)cc1OC
InChIInChI=1S/C24H28ClN3O5/c1-3-32-23-20(25)13-16(14-21(23)31-2)6-11-22(29)27-17-7-9-18(10-8-17)28-24(30)26-15-19-5-4-12-33-19/h6-11,13-14,19H,3-5,12,15H2,1-2H3,(H,27,29)(H2,26,28,30)/b11-6+
InChIKeyDZQVPNQHABOCOZ-IZZDOVSWSA-N
MW473.96 g/mol
LogP4.70
Rot. Bonds9

About (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide

(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide (PubChem CID 55526930) has the molecular formula C24H28ClN3O5 and a molecular weight of 473.96 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide
PubChem CID55526930
Molecular FormulaC24H28ClN3O5
Molecular Weight473.96 g/mol
Exact Mass473.17
IUPAC Name(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide
SMILESCCOc1c(Cl)cc(/C=C/C(=O)Nc2ccc(NC(=O)NCC3CCCO3)cc2)cc1OC
InChIInChI=1S/C24H28ClN3O5/c1-3-32-23-20(25)13-16(14-21(23)31-2)6-11-22(29)27-17-7-9-18(10-8-17)28-24(30)26-15-19-5-4-12-33-19/h6-11,13-14,19H,3-5,12,15H2,1-2H3,(H,27,29)(H2,26,28,30)/b11-6+
InChIKeyDZQVPNQHABOCOZ-IZZDOVSWSA-N
XLogP4.70
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757701
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 8748279
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3,4-difluorophenyl)prop-2-enamide
CID 9165711
4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 17205611
3-(3,4-dimethoxyphenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
CID 4957942
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide
CID 55526569
methyl 4-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 8764916
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 18289242
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 24613482
N-[3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide
CID 55610614
methyl 3-ethoxy-5-[[(2S)-oxolan-2-yl]methylcarbamoylamino]-1-benzothiophene-2-carboxylate
CID 95085400
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 9314064

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide (CID 55526930) is (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide is CCOc1c(Cl)cc(/C=C/C(=O)Nc2ccc(NC(=O)NCC3CCCO3)cc2)cc1OC.
What is the InChIKey of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide?
The InChIKey is DZQVPNQHABOCOZ-IZZDOVSWSA-N. The full InChI is InChI=1S/C24H28ClN3O5/c1-3-32-23-20(25)13-16(14-21(23)31-2)6-11-22(29)27-17-7-9-18(10-8-17)28-24(30)26-15-19-5-4-12-33-19/h6-11,13-14,19H,3-5,12,15H2,1-2H3,(H,27,29)(H2,26,28,30)/b11-6+.
What are the key properties of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide?
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide has a molecular weight of 473.96 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide is sourced from PubChem (CID 55526930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).