(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(2,3-dichloroanilino)prop-2-enal

C16H9Cl3N2O2 — CID 98430662

IUPAC(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(2,3-dichloroanilino)prop-2-enal
SMILESO=C/C(=C/Nc1cccc(Cl)c1Cl)c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C16H9Cl3N2O2/c17-10-4-5-14-13(6-10)21-16(23-14)9(8-22)7-20-12-3-1-2-11(18)15(12)19/h1-8,20H/b9-7-
InChIKeySVZTWAQXRZOSPI-CLFYSBASSA-N
MW367.62 g/mol
LogP5.44
Rot. Bonds4

About (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(2,3-dichloroanilino)prop-2-enal

(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(2,3-dichloroanilino)prop-2-enal (PubChem CID 98430662) has the molecular formula C16H9Cl3N2O2 and a molecular weight of 367.62 g/mol. Its IUPAC name is (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(2,3-dichloroanilino)prop-2-enal.

Molecular Properties

Compound Name(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(2,3-dichloroanilino)prop-2-enal
PubChem CID98430662
Molecular FormulaC16H9Cl3N2O2
Molecular Weight367.62 g/mol
Exact Mass365.97
IUPAC Name(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(2,3-dichloroanilino)prop-2-enal
SMILESO=C/C(=C/Nc1cccc(Cl)c1Cl)c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C16H9Cl3N2O2/c17-10-4-5-14-13(6-10)21-16(23-14)9(8-22)7-20-12-3-1-2-11(18)15(12)19/h1-8,20H/b9-7-
InChIKeySVZTWAQXRZOSPI-CLFYSBASSA-N
XLogP5.44
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.62
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[(4-bromonaphthalen-1-yl)amino]-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal
CID 3625938
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-(pyridin-2-ylamino)prop-2-enal
CID 4132007
3-(4-acetylanilino)-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal
CID 5243016
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-piperidin-1-ylsulfonylanilino)prop-2-enal
CID 18528496
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-enal
CID 2247642
4-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide
CID 4186655
2-(5-chloro-1,3-benzoxazol-2-yl)-3-(dimethylamino)prop-2-enal
CID 131866147
(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
4-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(3-methylphenyl)benzenesulfonamide
CID 4126791
N-(4-bromophenyl)-4-[[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 18528497

Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(2,3-dichloroanilino)prop-2-enal?
The IUPAC name of (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(2,3-dichloroanilino)prop-2-enal (CID 98430662) is (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(2,3-dichloroanilino)prop-2-enal.
What is the SMILES notation for (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(2,3-dichloroanilino)prop-2-enal?
The canonical SMILES for (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(2,3-dichloroanilino)prop-2-enal is O=C/C(=C/Nc1cccc(Cl)c1Cl)c1nc2cc(Cl)ccc2o1.
What is the InChIKey of (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(2,3-dichloroanilino)prop-2-enal?
The InChIKey is SVZTWAQXRZOSPI-CLFYSBASSA-N. The full InChI is InChI=1S/C16H9Cl3N2O2/c17-10-4-5-14-13(6-10)21-16(23-14)9(8-22)7-20-12-3-1-2-11(18)15(12)19/h1-8,20H/b9-7-.
What are the key properties of (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(2,3-dichloroanilino)prop-2-enal?
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(2,3-dichloroanilino)prop-2-enal has a molecular weight of 367.62 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(2,3-dichloroanilino)prop-2-enal is sourced from PubChem (CID 98430662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).