(E)-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide

C31H27ClN2O3 — CID 23101090

IUPAC(E)-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
SMILESCc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc4oc(-c5ccc(C(C)(C)C)cc5)nc4c3)o2)cc1Cl
InChIInChI=1S/C31H27ClN2O3/c1-19-5-6-21(17-25(19)32)27-15-12-24(36-27)13-16-29(35)33-23-11-14-28-26(18-23)34-30(37-28)20-7-9-22(10-8-20)31(2,3)4/h5-18H,1-4H3,(H,33,35)/b16-13+
InChIKeyCAGVYOHPKKRKNF-DTQAZKPQSA-N
MW511.02 g/mol
LogP8.67
Rot. Bonds5

About (E)-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide

(E)-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide (PubChem CID 23101090) has the molecular formula C31H27ClN2O3 and a molecular weight of 511.02 g/mol. Its IUPAC name is (E)-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
PubChem CID23101090
Molecular FormulaC31H27ClN2O3
Molecular Weight511.02 g/mol
Exact Mass510.17
IUPAC Name(E)-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
SMILESCc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc4oc(-c5ccc(C(C)(C)C)cc5)nc4c3)o2)cc1Cl
InChIInChI=1S/C31H27ClN2O3/c1-19-5-6-21(17-25(19)32)27-15-12-24(36-27)13-16-29(35)33-23-11-14-28-26(18-23)34-30(37-28)20-7-9-22(10-8-20)31(2,3)4/h5-18H,1-4H3,(H,33,35)/b16-13+
InChIKeyCAGVYOHPKKRKNF-DTQAZKPQSA-N
XLogP8.67
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.02
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 21170543
N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 3449234
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 21169197
(E)-N-[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 21167234
(E)-N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17318885
(E)-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 6159263
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 21169500
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]prop-2-enamide
CID 23101453
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 21170968
(E)-N-[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 21167236
(E)-N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 17117219
(E)-N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 21170970

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide (CID 23101090) is (E)-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide is Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc4oc(-c5ccc(C(C)(C)C)cc5)nc4c3)o2)cc1Cl.
What is the InChIKey of (E)-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?
The InChIKey is CAGVYOHPKKRKNF-DTQAZKPQSA-N. The full InChI is InChI=1S/C31H27ClN2O3/c1-19-5-6-21(17-25(19)32)27-15-12-24(36-27)13-16-29(35)33-23-11-14-28-26(18-23)34-30(37-28)20-7-9-22(10-8-20)31(2,3)4/h5-18H,1-4H3,(H,33,35)/b16-13+.
What are the key properties of (E)-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?
(E)-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide has a molecular weight of 511.02 g/mol, XLogP of 8.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 23101090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).