(Z)-but-2-enedioic acid;6-chloro-N-propyl-N-pyridin-4-yl-1,2-benzoxazol-3-amine

C19H18ClN3O5 — CID 70264594

IUPAC(Z)-but-2-enedioic acid;6-chloro-N-propyl-N-pyridin-4-yl-1,2-benzoxazol-3-amine
SMILESCCCN(c1ccncc1)c1noc2cc(Cl)ccc12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H14ClN3O.C4H4O4/c1-2-9-19(12-5-7-17-8-6-12)15-13-4-3-11(16)10-14(13)20-18-15;5-3(6)1-2-4(7)8/h3-8,10H,2,9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGSGCCMWUSLIQOZ-BTJKTKAUSA-N
MW403.82 g/mol
LogP4.14
Rot. Bonds6

About (Z)-but-2-enedioic acid;6-chloro-N-propyl-N-pyridin-4-yl-1,2-benzoxazol-3-amine

(Z)-but-2-enedioic acid;6-chloro-N-propyl-N-pyridin-4-yl-1,2-benzoxazol-3-amine (PubChem CID 70264594) has the molecular formula C19H18ClN3O5 and a molecular weight of 403.82 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;6-chloro-N-propyl-N-pyridin-4-yl-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;6-chloro-N-propyl-N-pyridin-4-yl-1,2-benzoxazol-3-amine
PubChem CID70264594
Molecular FormulaC19H18ClN3O5
Molecular Weight403.82 g/mol
Exact Mass403.09
IUPAC Name(Z)-but-2-enedioic acid;6-chloro-N-propyl-N-pyridin-4-yl-1,2-benzoxazol-3-amine
SMILESCCCN(c1ccncc1)c1noc2cc(Cl)ccc12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H14ClN3O.C4H4O4/c1-2-9-19(12-5-7-17-8-6-12)15-13-4-3-11(16)10-14(13)20-18-15;5-3(6)1-2-4(7)8/h3-8,10H,2,9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGSGCCMWUSLIQOZ-BTJKTKAUSA-N
XLogP4.14
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;6-chloro-N-propyl-N-pyridin-4-yl-1,2-benzoxazol-3-amine?
The IUPAC name of (Z)-but-2-enedioic acid;6-chloro-N-propyl-N-pyridin-4-yl-1,2-benzoxazol-3-amine (CID 70264594) is (Z)-but-2-enedioic acid;6-chloro-N-propyl-N-pyridin-4-yl-1,2-benzoxazol-3-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;6-chloro-N-propyl-N-pyridin-4-yl-1,2-benzoxazol-3-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;6-chloro-N-propyl-N-pyridin-4-yl-1,2-benzoxazol-3-amine is CCCN(c1ccncc1)c1noc2cc(Cl)ccc12.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;6-chloro-N-propyl-N-pyridin-4-yl-1,2-benzoxazol-3-amine?
The InChIKey is GSGCCMWUSLIQOZ-BTJKTKAUSA-N. The full InChI is InChI=1S/C15H14ClN3O.C4H4O4/c1-2-9-19(12-5-7-17-8-6-12)15-13-4-3-11(16)10-14(13)20-18-15;5-3(6)1-2-4(7)8/h3-8,10H,2,9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;6-chloro-N-propyl-N-pyridin-4-yl-1,2-benzoxazol-3-amine?
(Z)-but-2-enedioic acid;6-chloro-N-propyl-N-pyridin-4-yl-1,2-benzoxazol-3-amine has a molecular weight of 403.82 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;6-chloro-N-propyl-N-pyridin-4-yl-1,2-benzoxazol-3-amine is sourced from PubChem (CID 70264594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).