3-(1,3-benzoxazol-2-yl)-4-(9-ethylcarbazol-3-yl)but-3-enoic acid

C25H20N2O3 — CID 73247247

IUPAC3-(1,3-benzoxazol-2-yl)-4-(9-ethylcarbazol-3-yl)but-3-enoic acid
SMILESCCn1c2ccccc2c2cc(C=C(CC(=O)O)c3nc4ccccc4o3)ccc21
InChIInChI=1S/C25H20N2O3/c1-2-27-21-9-5-3-7-18(21)19-14-16(11-12-22(19)27)13-17(15-24(28)29)25-26-20-8-4-6-10-23(20)30-25/h3-14H,2,15H2,1H3,(H,28,29)
InChIKeyOLWHBARHQQZEHA-UHFFFAOYSA-N
MW396.45 g/mol
LogP5.97
Rot. Bonds5

About 3-(1,3-benzoxazol-2-yl)-4-(9-ethylcarbazol-3-yl)but-3-enoic acid

3-(1,3-benzoxazol-2-yl)-4-(9-ethylcarbazol-3-yl)but-3-enoic acid (PubChem CID 73247247) has the molecular formula C25H20N2O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-4-(9-ethylcarbazol-3-yl)but-3-enoic acid.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-4-(9-ethylcarbazol-3-yl)but-3-enoic acid
PubChem CID73247247
Molecular FormulaC25H20N2O3
Molecular Weight396.45 g/mol
Exact Mass396.15
IUPAC Name3-(1,3-benzoxazol-2-yl)-4-(9-ethylcarbazol-3-yl)but-3-enoic acid
SMILESCCn1c2ccccc2c2cc(C=C(CC(=O)O)c3nc4ccccc4o3)ccc21
InChIInChI=1S/C25H20N2O3/c1-2-27-21-9-5-3-7-18(21)19-14-16(11-12-22(19)27)13-17(15-24(28)29)25-26-20-8-4-6-10-23(20)30-25/h3-14H,2,15H2,1H3,(H,28,29)
InChIKeyOLWHBARHQQZEHA-UHFFFAOYSA-N
XLogP5.97
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(1,3-benzoxazol-2-yl)-3-carboxyprop-1-enyl]-2-hydroxybenzoic acid
CID 136543079
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-bromo-3-nitrophenyl)but-3-enoic acid
CID 9038339
3-(9-ethylcarbazol-3-yl)-2-fluoroprop-2-enoic acid
CID 79736980
(E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-4,5-dihydroxyphenyl)but-3-enoic acid
CID 135574262
(E)-3-(1,3-benzoxazol-2-yl)-4-thiophen-2-ylbut-3-enoic acid
CID 7802637
(E)-3-(1,3-benzoxazol-2-yl)-4-[4-(3-methylbutoxy)phenyl]but-3-enoic acid
CID 6212513
(E)-3-(1,3-benzoxazol-2-yl)-4-quinoxalin-2-ylbut-3-enoic acid
CID 9038605
(E)-3-(1,3-benzoxazol-2-yl)-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)but-3-enoic acid
CID 9038559
(E)-3-(1,3-benzoxazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid
CID 7504648
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-chlorophenyl)but-3-enoate
CID 7802641
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-propan-2-ylphenyl)but-3-enoate
CID 7802653
(Z)-4-(1,3-benzoxazol-2-yl)-5-(1-methylpyrazol-4-yl)pent-4-enoic acid
CID 47046259

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-4-(9-ethylcarbazol-3-yl)but-3-enoic acid?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-4-(9-ethylcarbazol-3-yl)but-3-enoic acid (CID 73247247) is 3-(1,3-benzoxazol-2-yl)-4-(9-ethylcarbazol-3-yl)but-3-enoic acid.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-4-(9-ethylcarbazol-3-yl)but-3-enoic acid?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-4-(9-ethylcarbazol-3-yl)but-3-enoic acid is CCn1c2ccccc2c2cc(C=C(CC(=O)O)c3nc4ccccc4o3)ccc21.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-4-(9-ethylcarbazol-3-yl)but-3-enoic acid?
The InChIKey is OLWHBARHQQZEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3/c1-2-27-21-9-5-3-7-18(21)19-14-16(11-12-22(19)27)13-17(15-24(28)29)25-26-20-8-4-6-10-23(20)30-25/h3-14H,2,15H2,1H3,(H,28,29).
What are the key properties of 3-(1,3-benzoxazol-2-yl)-4-(9-ethylcarbazol-3-yl)but-3-enoic acid?
3-(1,3-benzoxazol-2-yl)-4-(9-ethylcarbazol-3-yl)but-3-enoic acid has a molecular weight of 396.45 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-4-(9-ethylcarbazol-3-yl)but-3-enoic acid is sourced from PubChem (CID 73247247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).