2-[[(2E)-1,1-diphenyl-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]carbonylamino]ethyl 2-methylprop-2-enoate;molecular hydrogen

C27H31NO4 — CID 156746947

IUPAC2-[[(2E)-1,1-diphenyl-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]carbonylamino]ethyl 2-methylprop-2-enoate;molecular hydrogen
SMILESC=C/C=C(\C=C/C)C(OC(=O)NCCOC(=O)C(=C)C)(c1ccccc1)c1ccccc1.[H][H]
InChIInChI=1S/C27H29NO4.H2/c1-5-13-22(14-6-2)27(23-15-9-7-10-16-23,24-17-11-8-12-18-24)32-26(30)28-19-20-31-25(29)21(3)4;/h5-18H,1,3,19-20H2,2,4H3,(H,28,30);1H/b14-6-,22-13+;
InChIKeyPQUJPQFISDBPCC-IHARZZIPSA-N
MW433.55 g/mol
LogP5.71
Rot. Bonds10

About 2-[[(2E)-1,1-diphenyl-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]carbonylamino]ethyl 2-methylprop-2-enoate;molecular hydrogen

2-[[(2E)-1,1-diphenyl-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]carbonylamino]ethyl 2-methylprop-2-enoate;molecular hydrogen (PubChem CID 156746947) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is 2-[[(2E)-1,1-diphenyl-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]carbonylamino]ethyl 2-methylprop-2-enoate;molecular hydrogen.

Molecular Properties

Compound Name2-[[(2E)-1,1-diphenyl-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]carbonylamino]ethyl 2-methylprop-2-enoate;molecular hydrogen
PubChem CID156746947
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name2-[[(2E)-1,1-diphenyl-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]carbonylamino]ethyl 2-methylprop-2-enoate;molecular hydrogen
SMILESC=C/C=C(\C=C/C)C(OC(=O)NCCOC(=O)C(=C)C)(c1ccccc1)c1ccccc1.[H][H]
InChIInChI=1S/C27H29NO4.H2/c1-5-13-22(14-6-2)27(23-15-9-7-10-16-23,24-17-11-8-12-18-24)32-26(30)28-19-20-31-25(29)21(3)4;/h5-18H,1,3,19-20H2,2,4H3,(H,28,30);1H/b14-6-,22-13+;
InChIKeyPQUJPQFISDBPCC-IHARZZIPSA-N
XLogP5.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenylpropan-2-ylamino)ethyl 2-methylprop-2-enoate;hydrochloride
CID 173000095
3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propanoic acid
CID 88965929
2-[[3-(ethoxymethyl)-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 123694545
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
2-[[4-[1,1-bis[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]ethyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate;2-[[4-[1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane;2-[[4-[1-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-1-phenylethyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 158905658
ethane;[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]benzene
CID 142223865
2-amino-3-phenylpropanoic acid;2-(hydroxyamino)ethyl 2-methylprop-2-enoate;molecular hydrogen
CID 142301997
2-[[4-[1-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 145446938
2-(methoxycarbonylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 158290359
2-[2-[4-[2-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 59378635
4-trityloxybutyl 2-methylprop-2-enoate
CID 141487802
2-(2,2,4-trimethylpentan-3-yloxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 166881112

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E)-1,1-diphenyl-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]carbonylamino]ethyl 2-methylprop-2-enoate;molecular hydrogen?
The IUPAC name of 2-[[(2E)-1,1-diphenyl-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]carbonylamino]ethyl 2-methylprop-2-enoate;molecular hydrogen (CID 156746947) is 2-[[(2E)-1,1-diphenyl-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]carbonylamino]ethyl 2-methylprop-2-enoate;molecular hydrogen.
What is the SMILES notation for 2-[[(2E)-1,1-diphenyl-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]carbonylamino]ethyl 2-methylprop-2-enoate;molecular hydrogen?
The canonical SMILES for 2-[[(2E)-1,1-diphenyl-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]carbonylamino]ethyl 2-methylprop-2-enoate;molecular hydrogen is C=C/C=C(\C=C/C)C(OC(=O)NCCOC(=O)C(=C)C)(c1ccccc1)c1ccccc1.[H][H].
What is the InChIKey of 2-[[(2E)-1,1-diphenyl-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]carbonylamino]ethyl 2-methylprop-2-enoate;molecular hydrogen?
The InChIKey is PQUJPQFISDBPCC-IHARZZIPSA-N. The full InChI is InChI=1S/C27H29NO4.H2/c1-5-13-22(14-6-2)27(23-15-9-7-10-16-23,24-17-11-8-12-18-24)32-26(30)28-19-20-31-25(29)21(3)4;/h5-18H,1,3,19-20H2,2,4H3,(H,28,30);1H/b14-6-,22-13+;.
What are the key properties of 2-[[(2E)-1,1-diphenyl-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]carbonylamino]ethyl 2-methylprop-2-enoate;molecular hydrogen?
2-[[(2E)-1,1-diphenyl-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]carbonylamino]ethyl 2-methylprop-2-enoate;molecular hydrogen has a molecular weight of 433.55 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E)-1,1-diphenyl-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]carbonylamino]ethyl 2-methylprop-2-enoate;molecular hydrogen is sourced from PubChem (CID 156746947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).