3,4-bis(2-ethoxycarbonylphenyl)naphthalene-1,2-dicarboxylate

C30H22O8-2 — CID 21467787

IUPAC3,4-bis(2-ethoxycarbonylphenyl)naphthalene-1,2-dicarboxylate
SMILESCCOC(=O)c1ccccc1-c1c(C(=O)[O-])c(C(=O)[O-])c2ccccc2c1-c1ccccc1C(=O)OCC
InChIInChI=1S/C30H24O8/c1-3-37-29(35)21-15-9-7-13-19(21)23-17-11-5-6-12-18(17)25(27(31)32)26(28(33)34)24(23)20-14-8-10-16-22(20)30(36)38-4-2/h5-16H,3-4H2,1-2H3,(H,31,32)(H,33,34)/p-2
InChIKeyHCOSNIXDCVNORH-UHFFFAOYSA-L
MW510.50 g/mol
LogP3.25
Rot. Bonds8

About 3,4-bis(2-ethoxycarbonylphenyl)naphthalene-1,2-dicarboxylate

3,4-bis(2-ethoxycarbonylphenyl)naphthalene-1,2-dicarboxylate (PubChem CID 21467787) has the molecular formula C30H22O8-2 and a molecular weight of 510.50 g/mol. Its IUPAC name is 3,4-bis(2-ethoxycarbonylphenyl)naphthalene-1,2-dicarboxylate.

Molecular Properties

Compound Name3,4-bis(2-ethoxycarbonylphenyl)naphthalene-1,2-dicarboxylate
PubChem CID21467787
Molecular FormulaC30H22O8-2
Molecular Weight510.50 g/mol
Exact Mass510.13
IUPAC Name3,4-bis(2-ethoxycarbonylphenyl)naphthalene-1,2-dicarboxylate
SMILESCCOC(=O)c1ccccc1-c1c(C(=O)[O-])c(C(=O)[O-])c2ccccc2c1-c1ccccc1C(=O)OCC
InChIInChI=1S/C30H24O8/c1-3-37-29(35)21-15-9-7-13-19(21)23-17-11-5-6-12-18(17)25(27(31)32)26(28(33)34)24(23)20-14-8-10-16-22(20)30(36)38-4-2/h5-16H,3-4H2,1-2H3,(H,31,32)(H,33,34)/p-2
InChIKeyHCOSNIXDCVNORH-UHFFFAOYSA-L
XLogP3.25
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.50
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
ethyl 2-(4-methylphenyl)benzoate
CID 10922668
ethyl 2-[3-(2-ethoxycarbonylphenyl)-1,4,6,11-tetrapropyl-5,12-dihydrotetracen-2-yl]benzoate
CID 23067087
ethyl 2-(4-hydroxyphenyl)benzoate
CID 67639185
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate
CID 10834680
ethyl 2-(4-fluorophenyl)benzoate
CID 43840259
4-(2-ethoxycarbonylphenoxy)carbonylbenzoate
CID 18428931
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
ethyl chrysene-1-carboxylate
CID 86251232

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(2-ethoxycarbonylphenyl)naphthalene-1,2-dicarboxylate?
The IUPAC name of 3,4-bis(2-ethoxycarbonylphenyl)naphthalene-1,2-dicarboxylate (CID 21467787) is 3,4-bis(2-ethoxycarbonylphenyl)naphthalene-1,2-dicarboxylate.
What is the SMILES notation for 3,4-bis(2-ethoxycarbonylphenyl)naphthalene-1,2-dicarboxylate?
The canonical SMILES for 3,4-bis(2-ethoxycarbonylphenyl)naphthalene-1,2-dicarboxylate is CCOC(=O)c1ccccc1-c1c(C(=O)[O-])c(C(=O)[O-])c2ccccc2c1-c1ccccc1C(=O)OCC.
What is the InChIKey of 3,4-bis(2-ethoxycarbonylphenyl)naphthalene-1,2-dicarboxylate?
The InChIKey is HCOSNIXDCVNORH-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H24O8/c1-3-37-29(35)21-15-9-7-13-19(21)23-17-11-5-6-12-18(17)25(27(31)32)26(28(33)34)24(23)20-14-8-10-16-22(20)30(36)38-4-2/h5-16H,3-4H2,1-2H3,(H,31,32)(H,33,34)/p-2.
What are the key properties of 3,4-bis(2-ethoxycarbonylphenyl)naphthalene-1,2-dicarboxylate?
3,4-bis(2-ethoxycarbonylphenyl)naphthalene-1,2-dicarboxylate has a molecular weight of 510.50 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(2-ethoxycarbonylphenyl)naphthalene-1,2-dicarboxylate is sourced from PubChem (CID 21467787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).