2-[3-chloro-4-[4-[(3-phenyl-7-prop-2-enyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid

C28H26ClNO5 — CID 18701958

IUPAC2-[3-chloro-4-[4-[(3-phenyl-7-prop-2-enyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid
SMILESC=CCc1c(OCCCCOc2ccc(CC(=O)O)cc2Cl)ccc2c(-c3ccccc3)noc12
InChIInChI=1S/C28H26ClNO5/c1-2-8-21-24(14-12-22-27(30-35-28(21)22)20-9-4-3-5-10-20)33-15-6-7-16-34-25-13-11-19(17-23(25)29)18-26(31)32/h2-5,9-14,17H,1,6-8,15-16,18H2,(H,31,32)
InChIKeyIFALONQQEGWVPQ-UHFFFAOYSA-N
MW491.97 g/mol
LogP6.74
Rot. Bonds12

About 2-[3-chloro-4-[4-[(3-phenyl-7-prop-2-enyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid

2-[3-chloro-4-[4-[(3-phenyl-7-prop-2-enyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid (PubChem CID 18701958) has the molecular formula C28H26ClNO5 and a molecular weight of 491.97 g/mol. Its IUPAC name is 2-[3-chloro-4-[4-[(3-phenyl-7-prop-2-enyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[4-[(3-phenyl-7-prop-2-enyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid
PubChem CID18701958
Molecular FormulaC28H26ClNO5
Molecular Weight491.97 g/mol
Exact Mass491.15
IUPAC Name2-[3-chloro-4-[4-[(3-phenyl-7-prop-2-enyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid
SMILESC=CCc1c(OCCCCOc2ccc(CC(=O)O)cc2Cl)ccc2c(-c3ccccc3)noc12
InChIInChI=1S/C28H26ClNO5/c1-2-8-21-24(14-12-22-27(30-35-28(21)22)20-9-4-3-5-10-20)33-15-6-7-16-34-25-13-11-19(17-23(25)29)18-26(31)32/h2-5,9-14,17H,1,6-8,15-16,18H2,(H,31,32)
InChIKeyIFALONQQEGWVPQ-UHFFFAOYSA-N
XLogP6.74
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.97
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-chloro-4-[4-[(3-phenyl-7-prop-2-enyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid with MolForge

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Related Compounds

2-[4-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid
CID 10004390
2-(4-butoxy-3-chlorophenyl)acetic acid
CID 27380
2-[4-[3-[3-(1,2-benzoxazol-3-yl)-2-propylphenoxy]butoxy]-3-chlorophenyl]acetic acid
CID 54069686
7-butyl-3-phenyl-6-[3-(4-propylphenyl)sulfanylpropoxy]-1,2-benzoxazole
CID 54044921
2-[4-[5-(3-chlorophenyl)-4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-1,2-oxazol-3-yl]phenyl]acetic acid
CID 11656818
2-[[7-chloro-3-(4-hydroxyphenyl)-1,2-benzoxazol-6-yl]oxy]acetic acid
CID 135575487
2-[3-chloro-4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]acetic acid
CID 141066385
2-[3-[3-[2-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enoxyphenyl]phenyl]acetic acid
CID 163497951
2-acetyloxybenzoic acid;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid
CID 68674202
sodium;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride
CID 173362845
2-[4-[(3-chloro-4-prop-2-enoxyphenyl)methoxy]-3-methoxyphenyl]acetic acid
CID 3534941
2-(2-phenyl-3-prop-2-enylquinolin-4-yl)acetic acid
CID 141349629

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[4-[(3-phenyl-7-prop-2-enyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-[4-[(3-phenyl-7-prop-2-enyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid (CID 18701958) is 2-[3-chloro-4-[4-[(3-phenyl-7-prop-2-enyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[4-[(3-phenyl-7-prop-2-enyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[4-[(3-phenyl-7-prop-2-enyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid is C=CCc1c(OCCCCOc2ccc(CC(=O)O)cc2Cl)ccc2c(-c3ccccc3)noc12.
What is the InChIKey of 2-[3-chloro-4-[4-[(3-phenyl-7-prop-2-enyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid?
The InChIKey is IFALONQQEGWVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClNO5/c1-2-8-21-24(14-12-22-27(30-35-28(21)22)20-9-4-3-5-10-20)33-15-6-7-16-34-25-13-11-19(17-23(25)29)18-26(31)32/h2-5,9-14,17H,1,6-8,15-16,18H2,(H,31,32).
What are the key properties of 2-[3-chloro-4-[4-[(3-phenyl-7-prop-2-enyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid?
2-[3-chloro-4-[4-[(3-phenyl-7-prop-2-enyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid has a molecular weight of 491.97 g/mol, XLogP of 6.74, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[4-[(3-phenyl-7-prop-2-enyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid is sourced from PubChem (CID 18701958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).