(E)-3-[4-(4-acetamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enoic acid

C32H26N2O5 — CID 169217774

IUPAC(E)-3-[4-(4-acetamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enoic acid
SMILESCC(=O)Nc1ccc(-c2ccc(/C=C(/NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)cc1
InChIInChI=1S/C32H26N2O5/c1-20(35)33-24-16-14-23(15-17-24)22-12-10-21(11-13-22)18-30(31(36)37)34-32(38)39-19-29-27-8-4-2-6-25(27)26-7-3-5-9-28(26)29/h2-18,29H,19H2,1H3,(H,33,35)(H,34,38)(H,36,37)/b30-18+
InChIKeyZGSRVIRCTNPBJX-UXHLAJHPSA-N
MW518.57 g/mol
LogP6.28
Rot. Bonds7

About (E)-3-[4-(4-acetamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enoic acid

(E)-3-[4-(4-acetamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enoic acid (PubChem CID 169217774) has the molecular formula C32H26N2O5 and a molecular weight of 518.57 g/mol. Its IUPAC name is (E)-3-[4-(4-acetamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(4-acetamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enoic acid
PubChem CID169217774
Molecular FormulaC32H26N2O5
Molecular Weight518.57 g/mol
Exact Mass518.18
IUPAC Name(E)-3-[4-(4-acetamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enoic acid
SMILESCC(=O)Nc1ccc(-c2ccc(/C=C(/NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)cc1
InChIInChI=1S/C32H26N2O5/c1-20(35)33-24-16-14-23(15-17-24)22-12-10-21(11-13-22)18-30(31(36)37)34-32(38)39-19-29-27-8-4-2-6-25(27)26-7-3-5-9-28(26)29/h2-18,29H,19H2,1H3,(H,33,35)(H,34,38)(H,36,37)/b30-18+
InChIKeyZGSRVIRCTNPBJX-UXHLAJHPSA-N
XLogP6.28
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[(Z)-3-oxo-1-phenylprop-1-en-2-yl]carbamate
CID 89199392
9H-fluoren-9-ylmethyl N-[(E)-1-hydroxyprop-1-en-2-yl]carbamate
CID 138478780
9H-fluoren-9-ylmethyl N-[4-[(E)-2-cyanoethenyl]phenyl]carbamate
CID 148733041
9H-fluoren-9-ylmethyl N-(4-aminophenyl)carbamate
CID 11450338
9H-fluoren-9-ylmethyl N-benzoylcarbamate
CID 10020316
(2S)-4-(4-acetamidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171702893
prop-2-enyl (E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoate
CID 101348443
9H-fluoren-9-ylmethyl N-(4-chlorophenyl)carbamate
CID 12841540
acetic acid;9H-fluoren-9-ylmethyl N-(2-phenylphenyl)carbamate
CID 66925363
9H-fluoren-9-ylmethyl N-[4-[4-(3-oxobutanoylamino)phenyl]but-3-enyl]carbamate
CID 170493193
(E)-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
CID 69231916
9H-fluoren-9-ylmethyl N-[3-[4-(carbamothioylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811571

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-acetamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(4-acetamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enoic acid (CID 169217774) is (E)-3-[4-(4-acetamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(4-acetamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(4-acetamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enoic acid is CC(=O)Nc1ccc(-c2ccc(/C=C(/NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)cc1.
What is the InChIKey of (E)-3-[4-(4-acetamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enoic acid?
The InChIKey is ZGSRVIRCTNPBJX-UXHLAJHPSA-N. The full InChI is InChI=1S/C32H26N2O5/c1-20(35)33-24-16-14-23(15-17-24)22-12-10-21(11-13-22)18-30(31(36)37)34-32(38)39-19-29-27-8-4-2-6-25(27)26-7-3-5-9-28(26)29/h2-18,29H,19H2,1H3,(H,33,35)(H,34,38)(H,36,37)/b30-18+.
What are the key properties of (E)-3-[4-(4-acetamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enoic acid?
(E)-3-[4-(4-acetamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enoic acid has a molecular weight of 518.57 g/mol, XLogP of 6.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-acetamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enoic acid is sourced from PubChem (CID 169217774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).