3-[4-[2-[4-(diethylamino)phenyl]-4-[4-[3-(octylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid

C39H46N4O3 — CID 72597493

IUPAC3-[4-[2-[4-(diethylamino)phenyl]-4-[4-[3-(octylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid
SMILESCCCCCCCCNC(=O)C=Cc1ccc(-c2nc(-c3ccc(N(CC)CC)cc3)[nH]c2-c2ccc(C=CC(=O)O)cc2)cc1
InChIInChI=1S/C39H46N4O3/c1-4-7-8-9-10-11-28-40-35(44)26-16-29-12-18-31(19-13-29)37-38(32-20-14-30(15-21-32)17-27-36(45)46)42-39(41-37)33-22-24-34(25-23-33)43(5-2)6-3/h12-27H,4-11,28H2,1-3H3,(H,40,44)(H,41,42)(H,45,46)
InChIKeyHTDQYQNAJZPPPG-UHFFFAOYSA-N
MW618.82 g/mol
LogP8.84
Rot. Bonds17

About 3-[4-[2-[4-(diethylamino)phenyl]-4-[4-[3-(octylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid

3-[4-[2-[4-(diethylamino)phenyl]-4-[4-[3-(octylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid (PubChem CID 72597493) has the molecular formula C39H46N4O3 and a molecular weight of 618.82 g/mol. Its IUPAC name is 3-[4-[2-[4-(diethylamino)phenyl]-4-[4-[3-(octylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-[4-(diethylamino)phenyl]-4-[4-[3-(octylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid
PubChem CID72597493
Molecular FormulaC39H46N4O3
Molecular Weight618.82 g/mol
Exact Mass618.36
IUPAC Name3-[4-[2-[4-(diethylamino)phenyl]-4-[4-[3-(octylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid
SMILESCCCCCCCCNC(=O)C=Cc1ccc(-c2nc(-c3ccc(N(CC)CC)cc3)[nH]c2-c2ccc(C=CC(=O)O)cc2)cc1
InChIInChI=1S/C39H46N4O3/c1-4-7-8-9-10-11-28-40-35(44)26-16-29-12-18-31(19-13-29)37-38(32-20-14-30(15-21-32)17-27-36(45)46)42-39(41-37)33-22-24-34(25-23-33)43(5-2)6-3/h12-27H,4-11,28H2,1-3H3,(H,40,44)(H,41,42)(H,45,46)
InChIKeyHTDQYQNAJZPPPG-UHFFFAOYSA-N
XLogP8.84
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.82
LogP ≤ 58.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(diethylamino)phenyl]-4-[4-[3-(octylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-[4-(diethylamino)phenyl]-4-[4-[3-(octylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid (CID 72597493) is 3-[4-[2-[4-(diethylamino)phenyl]-4-[4-[3-(octylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-[4-(diethylamino)phenyl]-4-[4-[3-(octylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-[4-(diethylamino)phenyl]-4-[4-[3-(octylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid is CCCCCCCCNC(=O)C=Cc1ccc(-c2nc(-c3ccc(N(CC)CC)cc3)[nH]c2-c2ccc(C=CC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[2-[4-(diethylamino)phenyl]-4-[4-[3-(octylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid?
The InChIKey is HTDQYQNAJZPPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N4O3/c1-4-7-8-9-10-11-28-40-35(44)26-16-29-12-18-31(19-13-29)37-38(32-20-14-30(15-21-32)17-27-36(45)46)42-39(41-37)33-22-24-34(25-23-33)43(5-2)6-3/h12-27H,4-11,28H2,1-3H3,(H,40,44)(H,41,42)(H,45,46).
What are the key properties of 3-[4-[2-[4-(diethylamino)phenyl]-4-[4-[3-(octylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid?
3-[4-[2-[4-(diethylamino)phenyl]-4-[4-[3-(octylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 618.82 g/mol, XLogP of 8.84, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-(diethylamino)phenyl]-4-[4-[3-(octylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 72597493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).