4-[7-(1-adamantyl)-6-methoxycarbonylnaphthalen-2-yl]benzoic acid

C29H28O4 — CID 19598124

IUPAC4-[7-(1-adamantyl)-6-methoxycarbonylnaphthalen-2-yl]benzoic acid
SMILESCOC(=O)c1cc2ccc(-c3ccc(C(=O)O)cc3)cc2cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H28O4/c1-33-28(32)25-12-23-7-6-22(20-2-4-21(5-3-20)27(30)31)11-24(23)13-26(25)29-14-17-8-18(15-29)10-19(9-17)16-29/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,30,31)
InChIKeyNVGFTNPFIZEOAW-UHFFFAOYSA-N
MW440.54 g/mol
LogP6.46
Rot. Bonds4

About 4-[7-(1-adamantyl)-6-methoxycarbonylnaphthalen-2-yl]benzoic acid

4-[7-(1-adamantyl)-6-methoxycarbonylnaphthalen-2-yl]benzoic acid (PubChem CID 19598124) has the molecular formula C29H28O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is 4-[7-(1-adamantyl)-6-methoxycarbonylnaphthalen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[7-(1-adamantyl)-6-methoxycarbonylnaphthalen-2-yl]benzoic acid
PubChem CID19598124
Molecular FormulaC29H28O4
Molecular Weight440.54 g/mol
Exact Mass440.20
IUPAC Name4-[7-(1-adamantyl)-6-methoxycarbonylnaphthalen-2-yl]benzoic acid
SMILESCOC(=O)c1cc2ccc(-c3ccc(C(=O)O)cc3)cc2cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H28O4/c1-33-28(32)25-12-23-7-6-22(20-2-4-21(5-3-20)27(30)31)11-24(23)13-26(25)29-14-17-8-18(15-29)10-19(9-17)16-29/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,30,31)
InChIKeyNVGFTNPFIZEOAW-UHFFFAOYSA-N
XLogP6.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(1-adamantyl)-6-methoxycarbonylnaphthalen-2-yl]benzoic acid?
The IUPAC name of 4-[7-(1-adamantyl)-6-methoxycarbonylnaphthalen-2-yl]benzoic acid (CID 19598124) is 4-[7-(1-adamantyl)-6-methoxycarbonylnaphthalen-2-yl]benzoic acid.
What is the SMILES notation for 4-[7-(1-adamantyl)-6-methoxycarbonylnaphthalen-2-yl]benzoic acid?
The canonical SMILES for 4-[7-(1-adamantyl)-6-methoxycarbonylnaphthalen-2-yl]benzoic acid is COC(=O)c1cc2ccc(-c3ccc(C(=O)O)cc3)cc2cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[7-(1-adamantyl)-6-methoxycarbonylnaphthalen-2-yl]benzoic acid?
The InChIKey is NVGFTNPFIZEOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O4/c1-33-28(32)25-12-23-7-6-22(20-2-4-21(5-3-20)27(30)31)11-24(23)13-26(25)29-14-17-8-18(15-29)10-19(9-17)16-29/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,30,31).
What are the key properties of 4-[7-(1-adamantyl)-6-methoxycarbonylnaphthalen-2-yl]benzoic acid?
4-[7-(1-adamantyl)-6-methoxycarbonylnaphthalen-2-yl]benzoic acid has a molecular weight of 440.54 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(1-adamantyl)-6-methoxycarbonylnaphthalen-2-yl]benzoic acid is sourced from PubChem (CID 19598124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).