(E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-5-methoxy-4-propoxyphenyl)but-3-enoate

C21H19ClNO5- — CID 9038464

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-5-methoxy-4-propoxyphenyl)but-3-enoate
SMILESCCCOc1c(Cl)cc(/C=C(\CC(=O)[O-])c2nc3ccccc3o2)cc1OC
InChIInChI=1S/C21H20ClNO5/c1-3-8-27-20-15(22)10-13(11-18(20)26-2)9-14(12-19(24)25)21-23-16-6-4-5-7-17(16)28-21/h4-7,9-11H,3,8,12H2,1-2H3,(H,24,25)/p-1/b14-9+
InChIKeyOASWJDLWAZYKCM-NTEUORMPSA-M
MW400.84 g/mol
LogP3.96
Rot. Bonds8

About (E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-5-methoxy-4-propoxyphenyl)but-3-enoate

(E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-5-methoxy-4-propoxyphenyl)but-3-enoate (PubChem CID 9038464) has the molecular formula C21H19ClNO5- and a molecular weight of 400.84 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-5-methoxy-4-propoxyphenyl)but-3-enoate.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-5-methoxy-4-propoxyphenyl)but-3-enoate
PubChem CID9038464
Molecular FormulaC21H19ClNO5-
Molecular Weight400.84 g/mol
Exact Mass400.10
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-5-methoxy-4-propoxyphenyl)but-3-enoate
SMILESCCCOc1c(Cl)cc(/C=C(\CC(=O)[O-])c2nc3ccccc3o2)cc1OC
InChIInChI=1S/C21H20ClNO5/c1-3-8-27-20-15(22)10-13(11-18(20)26-2)9-14(12-19(24)25)21-23-16-6-4-5-7-17(16)28-21/h4-7,9-11H,3,8,12H2,1-2H3,(H,24,25)/p-1/b14-9+
InChIKeyOASWJDLWAZYKCM-NTEUORMPSA-M
XLogP3.96
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-3-(1,3-benzoxazol-2-yl)-4-(4-chlorophenyl)but-3-enoate
CID 7802641
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-propan-2-ylphenyl)but-3-enoate
CID 7802653
2-[(Z)-1-chloro-2-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-benzoxazole
CID 9039150
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-tert-butylphenyl)but-3-enoate
CID 7986829
(E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-4,5-dihydroxyphenyl)but-3-enoic acid
CID 135574262
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)but-3-enoate
CID 8023383
2-(1,3-benzoxazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one
CID 4634835
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)but-3-enoate
CID 8862877
(E)-3-(1,3-benzoxazol-2-yl)-4-[4-(trifluoromethyl)phenyl]but-3-enoate
CID 7802638
(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enenitrile
CID 40688089
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-chloro-5-methoxy-4-propoxyphenyl)ethenyl]sulfanylacetic acid
CID 34047768
2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-en-1-one
CID 4634841

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-5-methoxy-4-propoxyphenyl)but-3-enoate?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-5-methoxy-4-propoxyphenyl)but-3-enoate (CID 9038464) is (E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-5-methoxy-4-propoxyphenyl)but-3-enoate.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-5-methoxy-4-propoxyphenyl)but-3-enoate?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-5-methoxy-4-propoxyphenyl)but-3-enoate is CCCOc1c(Cl)cc(/C=C(\CC(=O)[O-])c2nc3ccccc3o2)cc1OC.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-5-methoxy-4-propoxyphenyl)but-3-enoate?
The InChIKey is OASWJDLWAZYKCM-NTEUORMPSA-M. The full InChI is InChI=1S/C21H20ClNO5/c1-3-8-27-20-15(22)10-13(11-18(20)26-2)9-14(12-19(24)25)21-23-16-6-4-5-7-17(16)28-21/h4-7,9-11H,3,8,12H2,1-2H3,(H,24,25)/p-1/b14-9+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-5-methoxy-4-propoxyphenyl)but-3-enoate?
(E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-5-methoxy-4-propoxyphenyl)but-3-enoate has a molecular weight of 400.84 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-5-methoxy-4-propoxyphenyl)but-3-enoate is sourced from PubChem (CID 9038464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).