2-[4-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methoxy]-2-methoxyphenyl]methyl]phenoxy]acetic acid

C32H29NO7 — CID 54534732

IUPAC2-[4-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methoxy]-2-methoxyphenyl]methyl]phenoxy]acetic acid
SMILESCOc1cc(OCNC(=O)OCC2c3ccccc3-c3ccccc32)ccc1Cc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C32H29NO7/c1-37-30-17-24(15-12-22(30)16-21-10-13-23(14-11-21)38-19-31(34)35)40-20-33-32(36)39-18-29-27-8-4-2-6-25(27)26-7-3-5-9-28(26)29/h2-15,17,29H,16,18-20H2,1H3,(H,33,36)(H,34,35)
InChIKeyYYZIHGXXOFBEQQ-UHFFFAOYSA-N
MW539.58 g/mol
LogP5.62
Rot. Bonds11

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

2-[4-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methoxy]-2-methoxyphenyl]methyl]phenoxy]acetic acid (PubChem CID 54534732) has the molecular formula C32H29NO7 and a molecular weight of 539.58 g/mol. Its IUPAC name is 2-[4-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methoxy]-2-methoxyphenyl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methoxy]-2-methoxyphenyl]methyl]phenoxy]acetic acid
PubChem CID54534732
Molecular FormulaC32H29NO7
Molecular Weight539.58 g/mol
Exact Mass539.19
IUPAC Name2-[4-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methoxy]-2-methoxyphenyl]methyl]phenoxy]acetic acid
SMILESCOc1cc(OCNC(=O)OCC2c3ccccc3-c3ccccc32)ccc1Cc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C32H29NO7/c1-37-30-17-24(15-12-22(30)16-21-10-13-23(14-11-21)38-19-31(34)35)40-20-33-32(36)39-18-29-27-8-4-2-6-25(27)26-7-3-5-9-28(26)29/h2-15,17,29H,16,18-20H2,1H3,(H,33,36)(H,34,35)
InChIKeyYYZIHGXXOFBEQQ-UHFFFAOYSA-N
XLogP5.62
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.58
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methoxy]-2-methoxyphenyl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methoxy]-2-methoxyphenyl]methyl]phenoxy]acetic acid (CID 54534732) is 2-[4-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methoxy]-2-methoxyphenyl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methoxy]-2-methoxyphenyl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methoxy]-2-methoxyphenyl]methyl]phenoxy]acetic acid is COc1cc(OCNC(=O)OCC2c3ccccc3-c3ccccc32)ccc1Cc1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methoxy]-2-methoxyphenyl]methyl]phenoxy]acetic acid?
The InChIKey is YYZIHGXXOFBEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO7/c1-37-30-17-24(15-12-22(30)16-21-10-13-23(14-11-21)38-19-31(34)35)40-20-33-32(36)39-18-29-27-8-4-2-6-25(27)26-7-3-5-9-28(26)29/h2-15,17,29H,16,18-20H2,1H3,(H,33,36)(H,34,35).
What are the key properties of 2-[4-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methoxy]-2-methoxyphenyl]methyl]phenoxy]acetic acid?
2-[4-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methoxy]-2-methoxyphenyl]methyl]phenoxy]acetic acid has a molecular weight of 539.58 g/mol, XLogP of 5.62, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methoxy]-2-methoxyphenyl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 54534732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).