(Z)-N-[N'-(1,3-benzoxazol-2-yl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide

C28H24N4O5 — CID 6882939

IUPAC(Z)-N-[N'-(1,3-benzoxazol-2-yl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C\C(=O)N/C(=N/c2nc3ccccc3o2)NC(=O)/C=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H24N4O5/c1-35-21-13-7-19(8-14-21)11-17-25(33)30-27(32-28-29-23-5-3-4-6-24(23)37-28)31-26(34)18-12-20-9-15-22(36-2)16-10-20/h3-18H,1-2H3,(H2,29,30,31,32,33,34)/b17-11-,18-12+
InChIKeyIGFIELRQHRXRLB-MJZABRMRSA-N
MW496.52 g/mol
LogP4.49
Rot. Bonds7

About (Z)-N-[N'-(1,3-benzoxazol-2-yl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide

(Z)-N-[N'-(1,3-benzoxazol-2-yl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 6882939) has the molecular formula C28H24N4O5 and a molecular weight of 496.52 g/mol. Its IUPAC name is (Z)-N-[N'-(1,3-benzoxazol-2-yl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[N'-(1,3-benzoxazol-2-yl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID6882939
Molecular FormulaC28H24N4O5
Molecular Weight496.52 g/mol
Exact Mass496.17
IUPAC Name(Z)-N-[N'-(1,3-benzoxazol-2-yl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C\C(=O)N/C(=N/c2nc3ccccc3o2)NC(=O)/C=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H24N4O5/c1-35-21-13-7-19(8-14-21)11-17-25(33)30-27(32-28-29-23-5-3-4-6-24(23)37-28)31-26(34)18-12-20-9-15-22(36-2)16-10-20/h3-18H,1-2H3,(H2,29,30,31,32,33,34)/b17-11-,18-12+
InChIKeyIGFIELRQHRXRLB-MJZABRMRSA-N
XLogP4.49
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-N-[N'-(1,3-benzoxazol-2-yl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide with MolForge

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Related Compounds

N-[N'-(1,3-benzoxazol-2-yl)-N-propanoylcarbamimidoyl]propanamide
CID 21233415
(E)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17104406
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
(E)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]but-2-enamide
CID 132962748
(E)-3-(1,3-benzoxazol-2-yl)-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 17413045
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
2-hydroxy-N-[3-(4-methoxyphenyl)prop-2-enoyl]benzamide
CID 740401
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
(E)-1-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 170694508
(E)-3-(4-methoxyphenyl)-N-(1-methylbenzimidazol-2-yl)prop-2-enamide
CID 873082
3-methoxy-5-(4-methoxyphenyl)penta-2,4-dienoic acid
CID 71336334
N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3125082

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[N'-(1,3-benzoxazol-2-yl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-N-[N'-(1,3-benzoxazol-2-yl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 6882939) is (Z)-N-[N'-(1,3-benzoxazol-2-yl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-[N'-(1,3-benzoxazol-2-yl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-[N'-(1,3-benzoxazol-2-yl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C\C(=O)N/C(=N/c2nc3ccccc3o2)NC(=O)/C=C/c2ccc(OC)cc2)cc1.
What is the InChIKey of (Z)-N-[N'-(1,3-benzoxazol-2-yl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is IGFIELRQHRXRLB-MJZABRMRSA-N. The full InChI is InChI=1S/C28H24N4O5/c1-35-21-13-7-19(8-14-21)11-17-25(33)30-27(32-28-29-23-5-3-4-6-24(23)37-28)31-26(34)18-12-20-9-15-22(36-2)16-10-20/h3-18H,1-2H3,(H2,29,30,31,32,33,34)/b17-11-,18-12+.
What are the key properties of (Z)-N-[N'-(1,3-benzoxazol-2-yl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide?
(Z)-N-[N'-(1,3-benzoxazol-2-yl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 496.52 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[N'-(1,3-benzoxazol-2-yl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6882939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).