ethane;ethyl (Z)-4-oxo-3-phenylmethoxybut-2-enoate;prop-1-en-2-amine

C18H27NO4 — CID 143914934

IUPACethane;ethyl (Z)-4-oxo-3-phenylmethoxybut-2-enoate;prop-1-en-2-amine
SMILESC=C(C)N.CC.CCOC(=O)/C=C(/C=O)OCc1ccccc1
InChIInChI=1S/C13H14O4.C3H7N.C2H6/c1-2-16-13(15)8-12(9-14)17-10-11-6-4-3-5-7-11;1-3(2)4;1-2/h3-9H,2,10H2,1H3;1,4H2,2H3;1-2H3/b12-8-;;
InChIKeyFBHUXSCRPBJDHC-ARWCDVPCSA-N
MW321.42 g/mol
LogP3.35
Rot. Bonds6

About ethane;ethyl (Z)-4-oxo-3-phenylmethoxybut-2-enoate;prop-1-en-2-amine

ethane;ethyl (Z)-4-oxo-3-phenylmethoxybut-2-enoate;prop-1-en-2-amine (PubChem CID 143914934) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is ethane;ethyl (Z)-4-oxo-3-phenylmethoxybut-2-enoate;prop-1-en-2-amine.

Molecular Properties

Compound Nameethane;ethyl (Z)-4-oxo-3-phenylmethoxybut-2-enoate;prop-1-en-2-amine
PubChem CID143914934
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Nameethane;ethyl (Z)-4-oxo-3-phenylmethoxybut-2-enoate;prop-1-en-2-amine
SMILESC=C(C)N.CC.CCOC(=O)/C=C(/C=O)OCc1ccccc1
InChIInChI=1S/C13H14O4.C3H7N.C2H6/c1-2-16-13(15)8-12(9-14)17-10-11-6-4-3-5-7-11;1-3(2)4;1-2/h3-9H,2,10H2,1H3;1,4H2,2H3;1-2H3/b12-8-;;
InChIKeyFBHUXSCRPBJDHC-ARWCDVPCSA-N
XLogP3.35
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-methylpent-2-enoate
CID 123956810
(Z)-2-phenylmethoxybut-2-enal
CID 155092165
3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180
ethyl (Z)-3-methyl-4-phenylbut-2-enoate
CID 14661101
ethyl 3-benzyl-4-phenylbut-2-enoate
CID 10850364
benzyl (E)-3-chlorobut-2-enoate
CID 122382753
benzyl (Z)-3-methylhex-2-enoate
CID 70913507
[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]oxymethylbenzene
CID 145085704
ethyl 2-phenylmethoxycarbonyliminoacetate
CID 71407437
ethyl (Z)-3,5-dimethyl-6-phenylhex-2-enoate
CID 142907956
benzyl (Z)-3-amino-3-(dimethylamino)prop-2-enoate
CID 70610366
benzyl (Z)-3-(dimethylamino)but-2-enoate
CID 139616986

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl (Z)-4-oxo-3-phenylmethoxybut-2-enoate;prop-1-en-2-amine?
The IUPAC name of ethane;ethyl (Z)-4-oxo-3-phenylmethoxybut-2-enoate;prop-1-en-2-amine (CID 143914934) is ethane;ethyl (Z)-4-oxo-3-phenylmethoxybut-2-enoate;prop-1-en-2-amine.
What is the SMILES notation for ethane;ethyl (Z)-4-oxo-3-phenylmethoxybut-2-enoate;prop-1-en-2-amine?
The canonical SMILES for ethane;ethyl (Z)-4-oxo-3-phenylmethoxybut-2-enoate;prop-1-en-2-amine is C=C(C)N.CC.CCOC(=O)/C=C(/C=O)OCc1ccccc1.
What is the InChIKey of ethane;ethyl (Z)-4-oxo-3-phenylmethoxybut-2-enoate;prop-1-en-2-amine?
The InChIKey is FBHUXSCRPBJDHC-ARWCDVPCSA-N. The full InChI is InChI=1S/C13H14O4.C3H7N.C2H6/c1-2-16-13(15)8-12(9-14)17-10-11-6-4-3-5-7-11;1-3(2)4;1-2/h3-9H,2,10H2,1H3;1,4H2,2H3;1-2H3/b12-8-;;.
What are the key properties of ethane;ethyl (Z)-4-oxo-3-phenylmethoxybut-2-enoate;prop-1-en-2-amine?
ethane;ethyl (Z)-4-oxo-3-phenylmethoxybut-2-enoate;prop-1-en-2-amine has a molecular weight of 321.42 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl (Z)-4-oxo-3-phenylmethoxybut-2-enoate;prop-1-en-2-amine is sourced from PubChem (CID 143914934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).