1-[4-[4-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C31H29NO3 — CID 158372225

IUPAC1-[4-[4-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1CC1CCc2ccccc2C1
InChIInChI=1S/C31H29NO3/c1-20-28(19-21-6-7-22-4-2-3-5-26(22)18-21)29(35-32-20)25-10-8-23(9-11-25)24-12-14-27(15-13-24)31(16-17-31)30(33)34/h2-5,8-15,21H,6-7,16-19H2,1H3,(H,33,34)
InChIKeyGUTFLKYMUUXTJU-UHFFFAOYSA-N
MW463.58 g/mol
LogP6.78
Rot. Bonds6

About 1-[4-[4-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 158372225) has the molecular formula C31H29NO3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 1-[4-[4-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID158372225
Molecular FormulaC31H29NO3
Molecular Weight463.58 g/mol
Exact Mass463.21
IUPAC Name1-[4-[4-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1CC1CCc2ccccc2C1
InChIInChI=1S/C31H29NO3/c1-20-28(19-21-6-7-22-4-2-3-5-26(22)18-21)29(35-32-20)25-10-8-23(9-11-25)24-12-14-27(15-13-24)31(16-17-31)30(33)34/h2-5,8-15,21H,6-7,16-19H2,1H3,(H,33,34)
InChIKeyGUTFLKYMUUXTJU-UHFFFAOYSA-N
XLogP6.78
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 158372225) is 1-[4-[4-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1CC1CCc2ccccc2C1.
What is the InChIKey of 1-[4-[4-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is GUTFLKYMUUXTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO3/c1-20-28(19-21-6-7-22-4-2-3-5-26(22)18-21)29(35-32-20)25-10-8-23(9-11-25)24-12-14-27(15-13-24)31(16-17-31)30(33)34/h2-5,8-15,21H,6-7,16-19H2,1H3,(H,33,34).
What are the key properties of 1-[4-[4-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 463.58 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 158372225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).