2-[2-[[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]carbamoyl]phenoxy]acetic acid

C34H27NO5 — CID 174294905

IUPAC2-[2-[[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]carbamoyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C(=O)Nc1ccc(C(=O)C2=c3ccc4c(c3CCC2)CC=c2ccccc2=4)cc1
InChIInChI=1S/C34H27NO5/c36-32(37)20-40-31-11-4-3-8-30(31)34(39)35-23-15-12-22(13-16-23)33(38)29-10-5-9-25-27-17-14-21-6-1-2-7-24(21)26(27)18-19-28(25)29/h1-4,6-8,11-16,18-19H,5,9-10,17,20H2,(H,35,39)(H,36,37)
InChIKeyWXPYQGSACWDMSA-UHFFFAOYSA-N
MW529.59 g/mol
LogP4.40
Rot. Bonds7

About 2-[2-[[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]carbamoyl]phenoxy]acetic acid

2-[2-[[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]carbamoyl]phenoxy]acetic acid (PubChem CID 174294905) has the molecular formula C34H27NO5 and a molecular weight of 529.59 g/mol. Its IUPAC name is 2-[2-[[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]carbamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]carbamoyl]phenoxy]acetic acid
PubChem CID174294905
Molecular FormulaC34H27NO5
Molecular Weight529.59 g/mol
Exact Mass529.19
IUPAC Name2-[2-[[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]carbamoyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C(=O)Nc1ccc(C(=O)C2=c3ccc4c(c3CCC2)CC=c2ccccc2=4)cc1
InChIInChI=1S/C34H27NO5/c36-32(37)20-40-31-11-4-3-8-30(31)34(39)35-23-15-12-22(13-16-23)33(38)29-10-5-9-25-27-17-14-21-6-1-2-7-24(21)26(27)18-19-28(25)29/h1-4,6-8,11-16,18-19H,5,9-10,17,20H2,(H,35,39)(H,36,37)
InChIKeyWXPYQGSACWDMSA-UHFFFAOYSA-N
XLogP4.40
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dimethoxy-N-[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]benzamide
CID 174412438
[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]methyl methanesulfonate
CID 174294145
ethyl 2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]amino]acetate
CID 174294144
2-[5-fluoro-2-(phenylcarbamoyl)phenoxy]acetic acid
CID 127053810
2-ethoxy-N-[4-[(2-ethoxybenzoyl)amino]phenyl]benzamide
CID 1011206
N-[4-(2-amino-2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]-3,5-dichlorobenzamide
CID 174347072
N-(2,3-dihydro-1H-inden-5-yl)-2-[2-(dimethylamino)-2-oxoethoxy]benzamide
CID 27669306
2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]-3-methylphenyl]benzamide
CID 174410310
N-(4-acetylphenyl)-2-(2-amino-2-oxoethoxy)benzamide
CID 34795429
2-[6-[(2-phenylmethoxybenzoyl)amino]naphthalen-2-yl]oxyacetic acid
CID 10137340
2-[2-(methylcarbamoyl)phenoxy]acetic acid
CID 3026256
N-(4-carbamoylphenyl)-2-(2-methoxyethoxy)benzamide
CID 15943115

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]carbamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]carbamoyl]phenoxy]acetic acid (CID 174294905) is 2-[2-[[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]carbamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]carbamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]carbamoyl]phenoxy]acetic acid is O=C(O)COc1ccccc1C(=O)Nc1ccc(C(=O)C2=c3ccc4c(c3CCC2)CC=c2ccccc2=4)cc1.
What is the InChIKey of 2-[2-[[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]carbamoyl]phenoxy]acetic acid?
The InChIKey is WXPYQGSACWDMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27NO5/c36-32(37)20-40-31-11-4-3-8-30(31)34(39)35-23-15-12-22(13-16-23)33(38)29-10-5-9-25-27-17-14-21-6-1-2-7-24(21)26(27)18-19-28(25)29/h1-4,6-8,11-16,18-19H,5,9-10,17,20H2,(H,35,39)(H,36,37).
What are the key properties of 2-[2-[[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]carbamoyl]phenoxy]acetic acid?
2-[2-[[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]carbamoyl]phenoxy]acetic acid has a molecular weight of 529.59 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]carbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 174294905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).