methyl 3-[but-3-enyl-[(4-methoxyphenyl)methyl]carbamoyl]but-3-enoate

C18H23NO4 — CID 142669945

IUPACmethyl 3-[but-3-enyl-[(4-methoxyphenyl)methyl]carbamoyl]but-3-enoate
SMILESC=CCCN(Cc1ccc(OC)cc1)C(=O)C(=C)CC(=O)OC
InChIInChI=1S/C18H23NO4/c1-5-6-11-19(18(21)14(2)12-17(20)23-4)13-15-7-9-16(22-3)10-8-15/h5,7-10H,1-2,6,11-13H2,3-4H3
InChIKeyXOZNQJQROWHHHR-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.72
Rot. Bonds9

About methyl 3-[but-3-enyl-[(4-methoxyphenyl)methyl]carbamoyl]but-3-enoate

methyl 3-[but-3-enyl-[(4-methoxyphenyl)methyl]carbamoyl]but-3-enoate (PubChem CID 142669945) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is methyl 3-[but-3-enyl-[(4-methoxyphenyl)methyl]carbamoyl]but-3-enoate.

Molecular Properties

Compound Namemethyl 3-[but-3-enyl-[(4-methoxyphenyl)methyl]carbamoyl]but-3-enoate
PubChem CID142669945
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Namemethyl 3-[but-3-enyl-[(4-methoxyphenyl)methyl]carbamoyl]but-3-enoate
SMILESC=CCCN(Cc1ccc(OC)cc1)C(=O)C(=C)CC(=O)OC
InChIInChI=1S/C18H23NO4/c1-5-6-11-19(18(21)14(2)12-17(20)23-4)13-15-7-9-16(22-3)10-8-15/h5,7-10H,1-2,6,11-13H2,3-4H3
InChIKeyXOZNQJQROWHHHR-UHFFFAOYSA-N
XLogP2.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-tribromo-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide
CID 10527770
methyl 2-[bis[(4-methoxyphenyl)methyl]amino]prop-2-enoate
CID 101441426
2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide
CID 10904936
4-amino-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylbutanamide
CID 119299364
methyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate
CID 69494857
N'-(4-methoxyphenyl)-N-prop-2-enyloxamide
CID 3102348
3-amino-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylbutanamide;hydrochloride
CID 119741696
3-[(4-methoxyphenyl)methyl]-1,1-bis(prop-2-enyl)urea
CID 108868165
methyl 3-[(4-methoxyphenyl)methyl-methylamino]prop-2-enoate
CID 79896498
methyl N-(4-methoxyphenyl)-N-pent-4-enylcarbamate
CID 71344369
(5-chloro-5-oxopentyl)-[(4-methoxyphenyl)methyl]carbamic acid
CID 87476369
N-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]prop-2-enethioamide
CID 11118984

Frequently Asked Questions

What is the IUPAC name of methyl 3-[but-3-enyl-[(4-methoxyphenyl)methyl]carbamoyl]but-3-enoate?
The IUPAC name of methyl 3-[but-3-enyl-[(4-methoxyphenyl)methyl]carbamoyl]but-3-enoate (CID 142669945) is methyl 3-[but-3-enyl-[(4-methoxyphenyl)methyl]carbamoyl]but-3-enoate.
What is the SMILES notation for methyl 3-[but-3-enyl-[(4-methoxyphenyl)methyl]carbamoyl]but-3-enoate?
The canonical SMILES for methyl 3-[but-3-enyl-[(4-methoxyphenyl)methyl]carbamoyl]but-3-enoate is C=CCCN(Cc1ccc(OC)cc1)C(=O)C(=C)CC(=O)OC.
What is the InChIKey of methyl 3-[but-3-enyl-[(4-methoxyphenyl)methyl]carbamoyl]but-3-enoate?
The InChIKey is XOZNQJQROWHHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-5-6-11-19(18(21)14(2)12-17(20)23-4)13-15-7-9-16(22-3)10-8-15/h5,7-10H,1-2,6,11-13H2,3-4H3.
What are the key properties of methyl 3-[but-3-enyl-[(4-methoxyphenyl)methyl]carbamoyl]but-3-enoate?
methyl 3-[but-3-enyl-[(4-methoxyphenyl)methyl]carbamoyl]but-3-enoate has a molecular weight of 317.39 g/mol, XLogP of 2.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[but-3-enyl-[(4-methoxyphenyl)methyl]carbamoyl]but-3-enoate is sourced from PubChem (CID 142669945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).