2-[6-[4-(phenylcarbamoylamino)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid

C25H24N2O3 — CID 71061822

IUPAC2-[6-[4-(phenylcarbamoylamino)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
SMILESO=C(O)CC1CCc2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)ccc2C1
InChIInChI=1S/C25H24N2O3/c28-24(29)15-17-6-7-21-16-20(9-8-19(21)14-17)18-10-12-23(13-11-18)27-25(30)26-22-4-2-1-3-5-22/h1-5,8-13,16-17H,6-7,14-15H2,(H,28,29)(H2,26,27,30)
InChIKeyCXHMUZQQGKFASI-UHFFFAOYSA-N
MW400.48 g/mol
LogP5.58
Rot. Bonds5

About 2-[6-[4-(phenylcarbamoylamino)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid

2-[6-[4-(phenylcarbamoylamino)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid (PubChem CID 71061822) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[6-[4-(phenylcarbamoylamino)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[4-(phenylcarbamoylamino)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
PubChem CID71061822
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name2-[6-[4-(phenylcarbamoylamino)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
SMILESO=C(O)CC1CCc2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)ccc2C1
InChIInChI=1S/C25H24N2O3/c28-24(29)15-17-6-7-21-16-20(9-8-19(21)14-17)18-10-12-23(13-11-18)27-25(30)26-22-4-2-1-3-5-22/h1-5,8-13,16-17H,6-7,14-15H2,(H,28,29)(H2,26,27,30)
InChIKeyCXHMUZQQGKFASI-UHFFFAOYSA-N
XLogP5.58
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(phenylcarbamoylamino)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-[4-(phenylcarbamoylamino)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid (CID 71061822) is 2-[6-[4-(phenylcarbamoylamino)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-[4-(phenylcarbamoylamino)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-[4-(phenylcarbamoylamino)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid is O=C(O)CC1CCc2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)ccc2C1.
What is the InChIKey of 2-[6-[4-(phenylcarbamoylamino)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The InChIKey is CXHMUZQQGKFASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c28-24(29)15-17-6-7-21-16-20(9-8-19(21)14-17)18-10-12-23(13-11-18)27-25(30)26-22-4-2-1-3-5-22/h1-5,8-13,16-17H,6-7,14-15H2,(H,28,29)(H2,26,27,30).
What are the key properties of 2-[6-[4-(phenylcarbamoylamino)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
2-[6-[4-(phenylcarbamoylamino)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid has a molecular weight of 400.48 g/mol, XLogP of 5.58, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(phenylcarbamoylamino)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71061822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).