2-[4-[2-(4-tert-butylphenyl)ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid

C29H30ClNO5 — CID 154335021

IUPAC2-[4-[2-(4-tert-butylphenyl)ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCC(C)(C)c1ccc(CCNC(=O)c2ccc(OC3CC(C(=O)O)c4cc(Cl)ccc4O3)cc2)cc1
InChIInChI=1S/C29H30ClNO5/c1-29(2,3)20-8-4-18(5-9-20)14-15-31-27(32)19-6-11-22(12-7-19)35-26-17-24(28(33)34)23-16-21(30)10-13-25(23)36-26/h4-13,16,24,26H,14-15,17H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyLRLMHXBQRCOALS-UHFFFAOYSA-N
MW508.01 g/mol
LogP5.97
Rot. Bonds7

About 2-[4-[2-(4-tert-butylphenyl)ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid

2-[4-[2-(4-tert-butylphenyl)ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 154335021) has the molecular formula C29H30ClNO5 and a molecular weight of 508.01 g/mol. Its IUPAC name is 2-[4-[2-(4-tert-butylphenyl)ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-(4-tert-butylphenyl)ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID154335021
Molecular FormulaC29H30ClNO5
Molecular Weight508.01 g/mol
Exact Mass507.18
IUPAC Name2-[4-[2-(4-tert-butylphenyl)ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCC(C)(C)c1ccc(CCNC(=O)c2ccc(OC3CC(C(=O)O)c4cc(Cl)ccc4O3)cc2)cc1
InChIInChI=1S/C29H30ClNO5/c1-29(2,3)20-8-4-18(5-9-20)14-15-31-27(32)19-6-11-22(12-7-19)35-26-17-24(28(33)34)23-16-21(30)10-13-25(23)36-26/h4-13,16,24,26H,14-15,17H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyLRLMHXBQRCOALS-UHFFFAOYSA-N
XLogP5.97
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.01
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-[2,4-bis(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 154486107
2-[4-[2-(4-chloro-3-methoxyphenyl)ethylcarbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 154222158
6-chloro-2-[4-(1-oxaspiro[4.4]nonan-3-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 154378183
6-chloro-7-[4-[2-(4-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599100
2-chloro-7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-nitrophenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 152558378
(4S)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 134822690
(4R)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 134822689
4-[2-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid
CID 12919525
6-chloro-7-[4-(2-phenylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599261
4-tert-butyl-N-[2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethyl]benzamide
CID 90076680
methyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 125389450
6-chloro-7-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44600871

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-tert-butylphenyl)ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 2-[4-[2-(4-tert-butylphenyl)ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 154335021) is 2-[4-[2-(4-tert-butylphenyl)ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 2-[4-[2-(4-tert-butylphenyl)ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 2-[4-[2-(4-tert-butylphenyl)ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid is CC(C)(C)c1ccc(CCNC(=O)c2ccc(OC3CC(C(=O)O)c4cc(Cl)ccc4O3)cc2)cc1.
What is the InChIKey of 2-[4-[2-(4-tert-butylphenyl)ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is LRLMHXBQRCOALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClNO5/c1-29(2,3)20-8-4-18(5-9-20)14-15-31-27(32)19-6-11-22(12-7-19)35-26-17-24(28(33)34)23-16-21(30)10-13-25(23)36-26/h4-13,16,24,26H,14-15,17H2,1-3H3,(H,31,32)(H,33,34).
What are the key properties of 2-[4-[2-(4-tert-butylphenyl)ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid?
2-[4-[2-(4-tert-butylphenyl)ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 508.01 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-tert-butylphenyl)ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 154335021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).