2-[(E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoyl]oxypropyl (E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoate

C35H44N4O4 — CID 71260623

IUPAC2-[(E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoyl]oxypropyl (E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoate
SMILESCCCN(CCC)c1ccc(/C=C(\C#N)C(=O)OCC(C)OC(=O)/C(C#N)=C/c2ccc(N(CCC)CCC)cc2)cc1
InChIInChI=1S/C35H44N4O4/c1-6-18-38(19-7-2)32-14-10-28(11-15-32)22-30(24-36)34(40)42-26-27(5)43-35(41)31(25-37)23-29-12-16-33(17-13-29)39(20-8-3)21-9-4/h10-17,22-23,27H,6-9,18-21,26H2,1-5H3/b30-22+,31-23+
InChIKeyYWYAKYYWFQQPJP-WECXDZCISA-N
MW584.76 g/mol
LogP6.93
Rot. Bonds17

About 2-[(E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoyl]oxypropyl (E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoate

2-[(E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoyl]oxypropyl (E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoate (PubChem CID 71260623) has the molecular formula C35H44N4O4 and a molecular weight of 584.76 g/mol. Its IUPAC name is 2-[(E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoyl]oxypropyl (E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-[(E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoyl]oxypropyl (E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoate
PubChem CID71260623
Molecular FormulaC35H44N4O4
Molecular Weight584.76 g/mol
Exact Mass584.34
IUPAC Name2-[(E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoyl]oxypropyl (E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoate
SMILESCCCN(CCC)c1ccc(/C=C(\C#N)C(=O)OCC(C)OC(=O)/C(C#N)=C/c2ccc(N(CCC)CCC)cc2)cc1
InChIInChI=1S/C35H44N4O4/c1-6-18-38(19-7-2)32-14-10-28(11-15-32)22-30(24-36)34(40)42-26-27(5)43-35(41)31(25-37)23-29-12-16-33(17-13-29)39(20-8-3)21-9-4/h10-17,22-23,27H,6-9,18-21,26H2,1-5H3/b30-22+,31-23+
InChIKeyYWYAKYYWFQQPJP-WECXDZCISA-N
XLogP6.93
TPSA106.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.76
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
2-methylpropyl 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate
CID 139577795
butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 90475180
1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 123155418
2-(2-propoxyethoxy)ethyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 71078788
(1-methoxy-1-oxopropan-2-yl) (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 16569717
2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 46224176
ethyl 2-cyano-3-[4-[[4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-(hydroxymethyl)anilino]methyl]phenyl]methyl-(hydroxymethyl)amino]phenyl]prop-2-enoate
CID 123772182
2-prop-2-enoyloxyethyl 3-[4-[butyl-[6-[N-butyl-4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]anilino]-4-cyanohexyl]amino]phenyl]-2-cyanoprop-2-enoate
CID 123696138
butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate
CID 123231117
ethyl 3-[4-[2-[4-[bis(2-prop-2-enoyloxyethyl)amino]phenyl]ethynyl]phenyl]-2-cyanoprop-2-enoate
CID 76628892
ethyl 2-cyano-3-[4-[4-[[4-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-methylanilino]phenyl]methyl]-N-methylanilino]phenyl]prop-2-enoate
CID 123805797

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoyl]oxypropyl (E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoate?
The IUPAC name of 2-[(E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoyl]oxypropyl (E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoate (CID 71260623) is 2-[(E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoyl]oxypropyl (E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoate.
What is the SMILES notation for 2-[(E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoyl]oxypropyl (E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoate?
The canonical SMILES for 2-[(E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoyl]oxypropyl (E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoate is CCCN(CCC)c1ccc(/C=C(\C#N)C(=O)OCC(C)OC(=O)/C(C#N)=C/c2ccc(N(CCC)CCC)cc2)cc1.
What is the InChIKey of 2-[(E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoyl]oxypropyl (E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoate?
The InChIKey is YWYAKYYWFQQPJP-WECXDZCISA-N. The full InChI is InChI=1S/C35H44N4O4/c1-6-18-38(19-7-2)32-14-10-28(11-15-32)22-30(24-36)34(40)42-26-27(5)43-35(41)31(25-37)23-29-12-16-33(17-13-29)39(20-8-3)21-9-4/h10-17,22-23,27H,6-9,18-21,26H2,1-5H3/b30-22+,31-23+.
What are the key properties of 2-[(E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoyl]oxypropyl (E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoate?
2-[(E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoyl]oxypropyl (E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoate has a molecular weight of 584.76 g/mol, XLogP of 6.93, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoyl]oxypropyl (E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 71260623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).