2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetic acid

C32H29NO7 — CID 2761459

IUPAC2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetic acid
SMILESCOc1ccc(C(NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)O)cc2)c(OC)c1
InChIInChI=1S/C32H29NO7/c1-37-22-15-16-27(29(17-22)38-2)31(20-11-13-21(14-12-20)39-19-30(34)35)33-32(36)40-18-28-25-9-5-3-7-23(25)24-8-4-6-10-26(24)28/h3-17,28,31H,18-19H2,1-2H3,(H,33,36)(H,34,35)
InChIKeyUPMGJEMWPQOACJ-UHFFFAOYSA-N
MW539.58 g/mol
LogP5.80
Rot. Bonds10

About 2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetic acid

2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetic acid (PubChem CID 2761459) has the molecular formula C32H29NO7 and a molecular weight of 539.58 g/mol. Its IUPAC name is 2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetic acid
PubChem CID2761459
Molecular FormulaC32H29NO7
Molecular Weight539.58 g/mol
Exact Mass539.19
IUPAC Name2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetic acid
SMILESCOc1ccc(C(NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)O)cc2)c(OC)c1
InChIInChI=1S/C32H29NO7/c1-37-22-15-16-27(29(17-22)38-2)31(20-11-13-21(14-12-20)39-19-30(34)35)33-32(36)40-18-28-25-9-5-3-7-23(25)24-8-4-6-10-26(24)28/h3-17,28,31H,18-19H2,1-2H3,(H,33,36)(H,34,35)
InChIKeyUPMGJEMWPQOACJ-UHFFFAOYSA-N
XLogP5.80
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.58
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetic acid (CID 2761459) is 2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetic acid is COc1ccc(C(NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)O)cc2)c(OC)c1.
What is the InChIKey of 2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetic acid?
The InChIKey is UPMGJEMWPQOACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO7/c1-37-22-15-16-27(29(17-22)38-2)31(20-11-13-21(14-12-20)39-19-30(34)35)33-32(36)40-18-28-25-9-5-3-7-23(25)24-8-4-6-10-26(24)28/h3-17,28,31H,18-19H2,1-2H3,(H,33,36)(H,34,35).
What are the key properties of 2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetic acid?
2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetic acid has a molecular weight of 539.58 g/mol, XLogP of 5.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetic acid is sourced from PubChem (CID 2761459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).