3-O-tert-butyl 1-O-propyl 4-(2-chloro-6-phenylmethoxycarbonylphenyl)benzene-1,3-dicarboxylate

C29H29ClO6 — CID 159657677

IUPAC3-O-tert-butyl 1-O-propyl 4-(2-chloro-6-phenylmethoxycarbonylphenyl)benzene-1,3-dicarboxylate
SMILESCCCOC(=O)c1ccc(-c2c(Cl)cccc2C(=O)OCc2ccccc2)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H29ClO6/c1-5-16-34-26(31)20-14-15-21(23(17-20)28(33)36-29(2,3)4)25-22(12-9-13-24(25)30)27(32)35-18-19-10-7-6-8-11-19/h6-15,17H,5,16,18H2,1-4H3
InChIKeyMSJPRGNUPHGXSI-UHFFFAOYSA-N
MW509.00 g/mol
LogP6.89
Rot. Bonds8

About 3-O-tert-butyl 1-O-propyl 4-(2-chloro-6-phenylmethoxycarbonylphenyl)benzene-1,3-dicarboxylate

3-O-tert-butyl 1-O-propyl 4-(2-chloro-6-phenylmethoxycarbonylphenyl)benzene-1,3-dicarboxylate (PubChem CID 159657677) has the molecular formula C29H29ClO6 and a molecular weight of 509.00 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-propyl 4-(2-chloro-6-phenylmethoxycarbonylphenyl)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-propyl 4-(2-chloro-6-phenylmethoxycarbonylphenyl)benzene-1,3-dicarboxylate
PubChem CID159657677
Molecular FormulaC29H29ClO6
Molecular Weight509.00 g/mol
Exact Mass508.17
IUPAC Name3-O-tert-butyl 1-O-propyl 4-(2-chloro-6-phenylmethoxycarbonylphenyl)benzene-1,3-dicarboxylate
SMILESCCCOC(=O)c1ccc(-c2c(Cl)cccc2C(=O)OCc2ccccc2)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H29ClO6/c1-5-16-34-26(31)20-14-15-21(23(17-20)28(33)36-29(2,3)4)25-22(12-9-13-24(25)30)27(32)35-18-19-10-7-6-8-11-19/h6-15,17H,5,16,18H2,1-4H3
InChIKeyMSJPRGNUPHGXSI-UHFFFAOYSA-N
XLogP6.89
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.00
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate
CID 69232058
3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylphenyl]pyridine-2-carboxylic acid
CID 59095815
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate
CID 158248941
tert-butyl 2-(2-chlorophenyl)-5-phenylmethoxybenzoate
CID 16664137
benzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate
CID 160503176
1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate
CID 154264600
1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 11645573
(3-propoxycarbonylphenyl) 2-chlorobenzoate
CID 17169617
dibenzyl 4-aminobenzene-1,3-dicarboxylate
CID 166736545
2-phenylmethoxycarbonylterephthalic acid
CID 69248635
benzyl 3-tert-butylbenzoate
CID 59132221
benzyl 3-chloro-4-hydroxybenzoate
CID 54290465

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-propyl 4-(2-chloro-6-phenylmethoxycarbonylphenyl)benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 1-O-propyl 4-(2-chloro-6-phenylmethoxycarbonylphenyl)benzene-1,3-dicarboxylate (CID 159657677) is 3-O-tert-butyl 1-O-propyl 4-(2-chloro-6-phenylmethoxycarbonylphenyl)benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 1-O-propyl 4-(2-chloro-6-phenylmethoxycarbonylphenyl)benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 1-O-propyl 4-(2-chloro-6-phenylmethoxycarbonylphenyl)benzene-1,3-dicarboxylate is CCCOC(=O)c1ccc(-c2c(Cl)cccc2C(=O)OCc2ccccc2)c(C(=O)OC(C)(C)C)c1.
What is the InChIKey of 3-O-tert-butyl 1-O-propyl 4-(2-chloro-6-phenylmethoxycarbonylphenyl)benzene-1,3-dicarboxylate?
The InChIKey is MSJPRGNUPHGXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClO6/c1-5-16-34-26(31)20-14-15-21(23(17-20)28(33)36-29(2,3)4)25-22(12-9-13-24(25)30)27(32)35-18-19-10-7-6-8-11-19/h6-15,17H,5,16,18H2,1-4H3.
What are the key properties of 3-O-tert-butyl 1-O-propyl 4-(2-chloro-6-phenylmethoxycarbonylphenyl)benzene-1,3-dicarboxylate?
3-O-tert-butyl 1-O-propyl 4-(2-chloro-6-phenylmethoxycarbonylphenyl)benzene-1,3-dicarboxylate has a molecular weight of 509.00 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-propyl 4-(2-chloro-6-phenylmethoxycarbonylphenyl)benzene-1,3-dicarboxylate is sourced from PubChem (CID 159657677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).