[3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl] (E)-3-(4-dodecoxyphenyl)prop-2-enoate

C38H47NO4 — CID 132573515

IUPAC[3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl] (E)-3-(4-dodecoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCOc1ccc(/C=C/C(=O)Oc2cccc(C(=O)/C=C/c3ccc(N(C)C)cc3)c2)cc1
InChIInChI=1S/C38H47NO4/c1-4-5-6-7-8-9-10-11-12-13-29-42-35-25-19-32(20-26-35)22-28-38(41)43-36-16-14-15-33(30-36)37(40)27-21-31-17-23-34(24-18-31)39(2)3/h14-28,30H,4-13,29H2,1-3H3/b27-21+,28-22+
InChIKeyJTXVMEVNEVTSQG-GPAWKIAZSA-N
MW581.80 g/mol
LogP9.57
Rot. Bonds19

About [3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl] (E)-3-(4-dodecoxyphenyl)prop-2-enoate

[3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl] (E)-3-(4-dodecoxyphenyl)prop-2-enoate (PubChem CID 132573515) has the molecular formula C38H47NO4 and a molecular weight of 581.80 g/mol. Its IUPAC name is [3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl] (E)-3-(4-dodecoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl] (E)-3-(4-dodecoxyphenyl)prop-2-enoate
PubChem CID132573515
Molecular FormulaC38H47NO4
Molecular Weight581.80 g/mol
Exact Mass581.35
IUPAC Name[3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl] (E)-3-(4-dodecoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCOc1ccc(/C=C/C(=O)Oc2cccc(C(=O)/C=C/c3ccc(N(C)C)cc3)c2)cc1
InChIInChI=1S/C38H47NO4/c1-4-5-6-7-8-9-10-11-12-13-29-42-35-25-19-32(20-26-35)22-28-38(41)43-36-16-14-15-33(30-36)37(40)27-21-31-17-23-34(24-18-31)39(2)3/h14-28,30H,4-13,29H2,1-3H3/b27-21+,28-22+
InChIKeyJTXVMEVNEVTSQG-GPAWKIAZSA-N
XLogP9.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.80
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-hexadecoxyphenyl)prop-2-enoate
CID 132573563
[3-[(E)-3-(4-octadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132575794
1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681221
[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
CID 102308662
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
(E)-3-(4-ethoxyphenyl)-1-[3-[4-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one
CID 167993814
(6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate
CID 91155097
[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate
CID 102448759
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
[4-[(E)-2-[3-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyphenyl]ethenyl]phenyl] 4-dodecoxybenzoate
CID 102149220
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
3-[3-(4-butoxyphenyl)prop-2-enoyl]benzonitrile
CID 75891011

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl] (E)-3-(4-dodecoxyphenyl)prop-2-enoate?
The IUPAC name of [3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl] (E)-3-(4-dodecoxyphenyl)prop-2-enoate (CID 132573515) is [3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl] (E)-3-(4-dodecoxyphenyl)prop-2-enoate.
What is the SMILES notation for [3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl] (E)-3-(4-dodecoxyphenyl)prop-2-enoate?
The canonical SMILES for [3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl] (E)-3-(4-dodecoxyphenyl)prop-2-enoate is CCCCCCCCCCCCOc1ccc(/C=C/C(=O)Oc2cccc(C(=O)/C=C/c3ccc(N(C)C)cc3)c2)cc1.
What is the InChIKey of [3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl] (E)-3-(4-dodecoxyphenyl)prop-2-enoate?
The InChIKey is JTXVMEVNEVTSQG-GPAWKIAZSA-N. The full InChI is InChI=1S/C38H47NO4/c1-4-5-6-7-8-9-10-11-12-13-29-42-35-25-19-32(20-26-35)22-28-38(41)43-36-16-14-15-33(30-36)37(40)27-21-31-17-23-34(24-18-31)39(2)3/h14-28,30H,4-13,29H2,1-3H3/b27-21+,28-22+.
What are the key properties of [3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl] (E)-3-(4-dodecoxyphenyl)prop-2-enoate?
[3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl] (E)-3-(4-dodecoxyphenyl)prop-2-enoate has a molecular weight of 581.80 g/mol, XLogP of 9.57, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl] (E)-3-(4-dodecoxyphenyl)prop-2-enoate is sourced from PubChem (CID 132573515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).