ethyl 3-chloro-5-[(3-dodecoxycarbonylphenyl)methyl]-2-hydroxybenzoate

C29H39ClO5 — CID 20670705

IUPACethyl 3-chloro-5-[(3-dodecoxycarbonylphenyl)methyl]-2-hydroxybenzoate
SMILESCCCCCCCCCCCCOC(=O)c1cccc(Cc2cc(Cl)c(O)c(C(=O)OCC)c2)c1
InChIInChI=1S/C29H39ClO5/c1-3-5-6-7-8-9-10-11-12-13-17-35-28(32)24-16-14-15-22(19-24)18-23-20-25(29(33)34-4-2)27(31)26(30)21-23/h14-16,19-21,31H,3-13,17-18H2,1-2H3
InChIKeyQNDCWCICAXQVFT-UHFFFAOYSA-N
MW503.08 g/mol
LogP7.89
Rot. Bonds16

About ethyl 3-chloro-5-[(3-dodecoxycarbonylphenyl)methyl]-2-hydroxybenzoate

ethyl 3-chloro-5-[(3-dodecoxycarbonylphenyl)methyl]-2-hydroxybenzoate (PubChem CID 20670705) has the molecular formula C29H39ClO5 and a molecular weight of 503.08 g/mol. Its IUPAC name is ethyl 3-chloro-5-[(3-dodecoxycarbonylphenyl)methyl]-2-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 3-chloro-5-[(3-dodecoxycarbonylphenyl)methyl]-2-hydroxybenzoate
PubChem CID20670705
Molecular FormulaC29H39ClO5
Molecular Weight503.08 g/mol
Exact Mass502.25
IUPAC Nameethyl 3-chloro-5-[(3-dodecoxycarbonylphenyl)methyl]-2-hydroxybenzoate
SMILESCCCCCCCCCCCCOC(=O)c1cccc(Cc2cc(Cl)c(O)c(C(=O)OCC)c2)c1
InChIInChI=1S/C29H39ClO5/c1-3-5-6-7-8-9-10-11-12-13-17-35-28(32)24-16-14-15-22(19-24)18-23-20-25(29(33)34-4-2)27(31)26(30)21-23/h14-16,19-21,31H,3-13,17-18H2,1-2H3
InChIKeyQNDCWCICAXQVFT-UHFFFAOYSA-N
XLogP7.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.08
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
ethyl 3-chloro-5-[(3-dodecoxycarbonylphenoxy)sulfinylamino]-2-hydroxybenzoate
CID 18724615
hexyl 3-(aminomethyl)benzoate
CID 61302496
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
octyl 3-chlorobenzoate
CID 527808
heptadecyl 3-methylbenzoate
CID 530478
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477
trioctyl benzene-1,2,4-tricarboxylate
CID 174762560
triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate
CID 517693
dodecyl 3-(chloroamino)benzoate
CID 88633538
heptyl 3,4-dichlorobenzoate
CID 122397829

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-5-[(3-dodecoxycarbonylphenyl)methyl]-2-hydroxybenzoate?
The IUPAC name of ethyl 3-chloro-5-[(3-dodecoxycarbonylphenyl)methyl]-2-hydroxybenzoate (CID 20670705) is ethyl 3-chloro-5-[(3-dodecoxycarbonylphenyl)methyl]-2-hydroxybenzoate.
What is the SMILES notation for ethyl 3-chloro-5-[(3-dodecoxycarbonylphenyl)methyl]-2-hydroxybenzoate?
The canonical SMILES for ethyl 3-chloro-5-[(3-dodecoxycarbonylphenyl)methyl]-2-hydroxybenzoate is CCCCCCCCCCCCOC(=O)c1cccc(Cc2cc(Cl)c(O)c(C(=O)OCC)c2)c1.
What is the InChIKey of ethyl 3-chloro-5-[(3-dodecoxycarbonylphenyl)methyl]-2-hydroxybenzoate?
The InChIKey is QNDCWCICAXQVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClO5/c1-3-5-6-7-8-9-10-11-12-13-17-35-28(32)24-16-14-15-22(19-24)18-23-20-25(29(33)34-4-2)27(31)26(30)21-23/h14-16,19-21,31H,3-13,17-18H2,1-2H3.
What are the key properties of ethyl 3-chloro-5-[(3-dodecoxycarbonylphenyl)methyl]-2-hydroxybenzoate?
ethyl 3-chloro-5-[(3-dodecoxycarbonylphenyl)methyl]-2-hydroxybenzoate has a molecular weight of 503.08 g/mol, XLogP of 7.89, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-5-[(3-dodecoxycarbonylphenyl)methyl]-2-hydroxybenzoate is sourced from PubChem (CID 20670705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).