3-(4-acetylanilino)-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal

C18H13ClN2O3 — CID 5243016

IUPAC3-(4-acetylanilino)-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal
SMILESCC(=O)c1ccc(NC=C(C=O)c2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C18H13ClN2O3/c1-11(23)12-2-5-15(6-3-12)20-9-13(10-22)18-21-16-8-14(19)4-7-17(16)24-18/h2-10,20H,1H3
InChIKeyXPGJOQYREWAREG-UHFFFAOYSA-N
MW340.77 g/mol
LogP4.34
Rot. Bonds5

About 3-(4-acetylanilino)-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal

3-(4-acetylanilino)-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal (PubChem CID 5243016) has the molecular formula C18H13ClN2O3 and a molecular weight of 340.77 g/mol. Its IUPAC name is 3-(4-acetylanilino)-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal.

Molecular Properties

Compound Name3-(4-acetylanilino)-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal
PubChem CID5243016
Molecular FormulaC18H13ClN2O3
Molecular Weight340.77 g/mol
Exact Mass340.06
IUPAC Name3-(4-acetylanilino)-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal
SMILESCC(=O)c1ccc(NC=C(C=O)c2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C18H13ClN2O3/c1-11(23)12-2-5-15(6-3-12)20-9-13(10-22)18-21-16-8-14(19)4-7-17(16)24-18/h2-10,20H,1H3
InChIKeyXPGJOQYREWAREG-UHFFFAOYSA-N
XLogP4.34
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-5-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 5182519
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-enal
CID 2247642
N-(4-bromophenyl)-4-[[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 18528497
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-piperidin-1-ylsulfonylanilino)prop-2-enal
CID 18528496
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(2,3-dichloroanilino)prop-2-enal
CID 98430662
2-(5-chloro-1,3-benzoxazol-2-yl)-3-(pyridin-2-ylamino)prop-2-enal
CID 4132007
2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-chloro-2-nitroanilino)prop-2-enal
CID 4136963
2-(5-chloro-1,3-benzoxazol-2-yl)-3-(dimethylamino)prop-2-enal
CID 131866147
3-[(4-bromonaphthalen-1-yl)amino]-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal
CID 3625938
N-[3-[[(Z)-2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 1221509
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-ylamino)prop-2-enal
CID 51588444
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-nitroanilino)prop-2-enenitrile
CID 6089797

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylanilino)-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal?
The IUPAC name of 3-(4-acetylanilino)-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal (CID 5243016) is 3-(4-acetylanilino)-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal.
What is the SMILES notation for 3-(4-acetylanilino)-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal?
The canonical SMILES for 3-(4-acetylanilino)-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal is CC(=O)c1ccc(NC=C(C=O)c2nc3cc(Cl)ccc3o2)cc1.
What is the InChIKey of 3-(4-acetylanilino)-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal?
The InChIKey is XPGJOQYREWAREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O3/c1-11(23)12-2-5-15(6-3-12)20-9-13(10-22)18-21-16-8-14(19)4-7-17(16)24-18/h2-10,20H,1H3.
What are the key properties of 3-(4-acetylanilino)-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal?
3-(4-acetylanilino)-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal has a molecular weight of 340.77 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylanilino)-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal is sourced from PubChem (CID 5243016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).