2-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoyl]amino]benzoate

C22H17N2O6- — CID 7372507

IUPAC2-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoyl]amino]benzoate
SMILESCOc1ccc(C(=O)Nc2ccccc2C(=O)[O-])cc1NC(=O)/C=C/c1ccco1
InChIInChI=1S/C22H18N2O6/c1-29-19-10-8-14(21(26)24-17-7-3-2-6-16(17)22(27)28)13-18(19)23-20(25)11-9-15-5-4-12-30-15/h2-13H,1H3,(H,23,25)(H,24,26)(H,27,28)/p-1/b11-9+
InChIKeyYIPMUXJZEJEFGT-PKNBQFBNSA-M
MW405.39 g/mol
LogP2.56
Rot. Bonds7

About 2-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoyl]amino]benzoate

2-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoyl]amino]benzoate (PubChem CID 7372507) has the molecular formula C22H17N2O6- and a molecular weight of 405.39 g/mol. Its IUPAC name is 2-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoyl]amino]benzoate.

Molecular Properties

Compound Name2-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoyl]amino]benzoate
PubChem CID7372507
Molecular FormulaC22H17N2O6-
Molecular Weight405.39 g/mol
Exact Mass405.11
IUPAC Name2-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoyl]amino]benzoate
SMILESCOc1ccc(C(=O)Nc2ccccc2C(=O)[O-])cc1NC(=O)/C=C/c1ccco1
InChIInChI=1S/C22H18N2O6/c1-29-19-10-8-14(21(26)24-17-7-3-2-6-16(17)22(27)28)13-18(19)23-20(25)11-9-15-5-4-12-30-15/h2-13H,1H3,(H,23,25)(H,24,26)(H,27,28)/p-1/b11-9+
InChIKeyYIPMUXJZEJEFGT-PKNBQFBNSA-M
XLogP2.56
TPSA120.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoyl]amino]benzoate?
The IUPAC name of 2-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoyl]amino]benzoate (CID 7372507) is 2-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoyl]amino]benzoate.
What is the SMILES notation for 2-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoyl]amino]benzoate?
The canonical SMILES for 2-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoyl]amino]benzoate is COc1ccc(C(=O)Nc2ccccc2C(=O)[O-])cc1NC(=O)/C=C/c1ccco1.
What is the InChIKey of 2-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoyl]amino]benzoate?
The InChIKey is YIPMUXJZEJEFGT-PKNBQFBNSA-M. The full InChI is InChI=1S/C22H18N2O6/c1-29-19-10-8-14(21(26)24-17-7-3-2-6-16(17)22(27)28)13-18(19)23-20(25)11-9-15-5-4-12-30-15/h2-13H,1H3,(H,23,25)(H,24,26)(H,27,28)/p-1/b11-9+.
What are the key properties of 2-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoyl]amino]benzoate?
2-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoyl]amino]benzoate has a molecular weight of 405.39 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoyl]amino]benzoate is sourced from PubChem (CID 7372507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).