butane;ethane;(Z)-4-(ethylamino)-3-[(4-methoxyphenyl)methoxy]pent-3-en-2-one;3-methylphenol;toluene

C37H59NO4 — CID 145479223

IUPACbutane;ethane;(Z)-4-(ethylamino)-3-[(4-methoxyphenyl)methoxy]pent-3-en-2-one;3-methylphenol;toluene
SMILESCC.CC.CCCC.CCN/C(C)=C(\OCc1ccc(OC)cc1)C(C)=O.Cc1cccc(O)c1.Cc1ccccc1
InChIInChI=1S/C15H21NO3.C7H8O.C7H8.C4H10.2C2H6/c1-5-16-11(2)15(12(3)17)19-10-13-6-8-14(18-4)9-7-13;1-6-3-2-4-7(8)5-6;1-7-5-3-2-4-6-7;1-3-4-2;2*1-2/h6-9,16H,5,10H2,1-4H3;2-5,8H,1H3;2-6H,1H3;3-4H2,1-2H3;2*1-2H3/b15-11-;;;;;
InChIKeyDYJDHZHIRRBPCN-WNOUCJERSA-N
MW581.88 g/mol
LogP10.20
Rot. Bonds8

About butane;ethane;(Z)-4-(ethylamino)-3-[(4-methoxyphenyl)methoxy]pent-3-en-2-one;3-methylphenol;toluene

butane;ethane;(Z)-4-(ethylamino)-3-[(4-methoxyphenyl)methoxy]pent-3-en-2-one;3-methylphenol;toluene (PubChem CID 145479223) has the molecular formula C37H59NO4 and a molecular weight of 581.88 g/mol. Its IUPAC name is butane;ethane;(Z)-4-(ethylamino)-3-[(4-methoxyphenyl)methoxy]pent-3-en-2-one;3-methylphenol;toluene.

Molecular Properties

Compound Namebutane;ethane;(Z)-4-(ethylamino)-3-[(4-methoxyphenyl)methoxy]pent-3-en-2-one;3-methylphenol;toluene
PubChem CID145479223
Molecular FormulaC37H59NO4
Molecular Weight581.88 g/mol
Exact Mass581.44
IUPAC Namebutane;ethane;(Z)-4-(ethylamino)-3-[(4-methoxyphenyl)methoxy]pent-3-en-2-one;3-methylphenol;toluene
SMILESCC.CC.CCCC.CCN/C(C)=C(\OCc1ccc(OC)cc1)C(C)=O.Cc1cccc(O)c1.Cc1ccccc1
InChIInChI=1S/C15H21NO3.C7H8O.C7H8.C4H10.2C2H6/c1-5-16-11(2)15(12(3)17)19-10-13-6-8-14(18-4)9-7-13;1-6-3-2-4-7(8)5-6;1-7-5-3-2-4-6-7;1-3-4-2;2*1-2/h6-9,16H,5,10H2,1-4H3;2-5,8H,1H3;2-6H,1H3;3-4H2,1-2H3;2*1-2H3/b15-11-;;;;;
InChIKeyDYJDHZHIRRBPCN-WNOUCJERSA-N
XLogP10.20
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.88
LogP ≤ 510.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butane;ethane;(Z)-4-(ethylamino)-3-[(4-methoxyphenyl)methoxy]pent-3-en-2-one;3-methylphenol;toluene with MolForge

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Related Compounds

1-methoxy-4-methylbenzene;phenol
CID 167630836
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
1-(4-methoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine;oxalic acid
CID 17367818
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
(4-methylphenyl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740353
N-ethyl-2-[[2-(4-methoxyphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 132614086
3-methylphenol;pentan-3-one
CID 174814011
benzyl N-ethylcarbamate;ethane;molecular hydrogen
CID 143096019
ethyl 2-[(4-methoxyphenyl)methoxy]butanoate
CID 64663670
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626

Frequently Asked Questions

What is the IUPAC name of butane;ethane;(Z)-4-(ethylamino)-3-[(4-methoxyphenyl)methoxy]pent-3-en-2-one;3-methylphenol;toluene?
The IUPAC name of butane;ethane;(Z)-4-(ethylamino)-3-[(4-methoxyphenyl)methoxy]pent-3-en-2-one;3-methylphenol;toluene (CID 145479223) is butane;ethane;(Z)-4-(ethylamino)-3-[(4-methoxyphenyl)methoxy]pent-3-en-2-one;3-methylphenol;toluene.
What is the SMILES notation for butane;ethane;(Z)-4-(ethylamino)-3-[(4-methoxyphenyl)methoxy]pent-3-en-2-one;3-methylphenol;toluene?
The canonical SMILES for butane;ethane;(Z)-4-(ethylamino)-3-[(4-methoxyphenyl)methoxy]pent-3-en-2-one;3-methylphenol;toluene is CC.CC.CCCC.CCN/C(C)=C(\OCc1ccc(OC)cc1)C(C)=O.Cc1cccc(O)c1.Cc1ccccc1.
What is the InChIKey of butane;ethane;(Z)-4-(ethylamino)-3-[(4-methoxyphenyl)methoxy]pent-3-en-2-one;3-methylphenol;toluene?
The InChIKey is DYJDHZHIRRBPCN-WNOUCJERSA-N. The full InChI is InChI=1S/C15H21NO3.C7H8O.C7H8.C4H10.2C2H6/c1-5-16-11(2)15(12(3)17)19-10-13-6-8-14(18-4)9-7-13;1-6-3-2-4-7(8)5-6;1-7-5-3-2-4-6-7;1-3-4-2;2*1-2/h6-9,16H,5,10H2,1-4H3;2-5,8H,1H3;2-6H,1H3;3-4H2,1-2H3;2*1-2H3/b15-11-;;;;;.
What are the key properties of butane;ethane;(Z)-4-(ethylamino)-3-[(4-methoxyphenyl)methoxy]pent-3-en-2-one;3-methylphenol;toluene?
butane;ethane;(Z)-4-(ethylamino)-3-[(4-methoxyphenyl)methoxy]pent-3-en-2-one;3-methylphenol;toluene has a molecular weight of 581.88 g/mol, XLogP of 10.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;(Z)-4-(ethylamino)-3-[(4-methoxyphenyl)methoxy]pent-3-en-2-one;3-methylphenol;toluene is sourced from PubChem (CID 145479223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).