methyl 4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzoate

C20H20N2O5 — CID 21406094

IUPACmethyl 4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzoate
SMILESCCOc1ccc(/C=C/C(=O)NNC(=O)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C20H20N2O5/c1-3-27-17-11-4-14(5-12-17)6-13-18(23)21-22-19(24)15-7-9-16(10-8-15)20(25)26-2/h4-13H,3H2,1-2H3,(H,21,23)(H,22,24)/b13-6+
InChIKeyNAKITUHLMWPPSH-AWNIVKPZSA-N
MW368.39 g/mol
LogP2.35
Rot. Bonds6

About methyl 4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzoate

methyl 4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzoate (PubChem CID 21406094) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is methyl 4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzoate
PubChem CID21406094
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Namemethyl 4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzoate
SMILESCCOc1ccc(/C=C/C(=O)NNC(=O)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C20H20N2O5/c1-3-27-17-11-4-14(5-12-17)6-13-18(23)21-22-19(24)15-7-9-16(10-8-15)20(25)26-2/h4-13H,3H2,1-2H3,(H,21,23)(H,22,24)/b13-6+
InChIKeyNAKITUHLMWPPSH-AWNIVKPZSA-N
XLogP2.35
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-4-nitrobenzohydrazide
CID 9314781
N-[4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]-2-methylpropanamide
CID 17227294
ethyl 4-[2-[2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17227305
N'-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-4-ethoxybenzohydrazide
CID 9480415
N'-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-2,4-dimethylbenzohydrazide
CID 9276376
N'-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-4-ethoxybenzohydrazide
CID 9492707
methyl 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylbenzoate
CID 8920139
N'-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-2-iodobenzohydrazide
CID 17227221
N'-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-2-fluorobenzohydrazide
CID 9402292
N'-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-ethoxybenzohydrazide
CID 9480421
4-methyl-N'-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]benzohydrazide
CID 22831284
(E)-3-(4-ethoxyphenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]prop-2-enamide
CID 17227698

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzoate (CID 21406094) is methyl 4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzoate is CCOc1ccc(/C=C/C(=O)NNC(=O)c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzoate?
The InChIKey is NAKITUHLMWPPSH-AWNIVKPZSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-3-27-17-11-4-14(5-12-17)6-13-18(23)21-22-19(24)15-7-9-16(10-8-15)20(25)26-2/h4-13H,3H2,1-2H3,(H,21,23)(H,22,24)/b13-6+.
What are the key properties of methyl 4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzoate?
methyl 4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzoate has a molecular weight of 368.39 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzoate is sourced from PubChem (CID 21406094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).